From 363795954ef227b513e7cae796ff90511a55945b Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:09:07 -0700 Subject: [PATCH 01/60] Added workflow file for deployment --- .github/workflows/interface_auto.yml | 65 ++++++++++++++++++++++++++++ 1 file changed, 65 insertions(+) create mode 100644 .github/workflows/interface_auto.yml diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml new file mode 100644 index 00000000..3a58edbe --- /dev/null +++ b/.github/workflows/interface_auto.yml @@ -0,0 +1,65 @@ +name: Deployment on DockerHub and Hugging Face + +# Trigger the workflow on push events to the 'deployment' branch +on: + push: + branches: + - deployment + +jobs: + build-and-deploy: + # Run the job on the latest Ubuntu runner + runs-on: ubuntu-latest + + steps: + # Step 1: Check out the latest code from the repository + - name: Checkout code + uses: actions/checkout@v3 + with: + fetch-depth: 0 + lfs: true + + # Step 2: Set up Git LFS + - name: Set up Git LFS + run: | + git lfs install + git lfs pull + + # Step 3: Set up Python environment with version 3.9 + - name: Set up Python + uses: actions/setup-python@v2 + with: + python-version: 3.9 + + # Step 4: Install the required dependencies + - name: Install dependencies + run: | + pip install -r requirements.txt + pip install -r requirements_dev.txt + + # Step 5: Build the Docker image to Docker Hub + - name: Build Docker image + run: | + docker build . -t jackyzzz076/selector-deployment:latest + + # Step 6: Push the Docker image to Docker Hub + - name: Push Docker image + run: | + docker login -u jackyzzz076 -p ${{ secrets.DOCKERHUB_TOKEN }} + docker push jackyzzz076/selector-deployment:latest + + # Step 7: Replace the README.md file for Hugging Face + - name: Replace README for Hugging Face + run: | + mv README_hf.md README.md + git config --global user.name "github-actions[bot]" + git config --global user.email "qcdevs@gmail.com" + git add README.md + git commit -m "Replace README.md with README_hf.md for Hugging Face" + + # Step 8: Push the app to Hugging Face + - name: Push to Hugging Face + env: + HF_TOKEN: ${{ secrets.HF_TOKEN }} + run: | + git push https://JackyZzZzZ:$HF_TOKEN@huggingface.co/spaces/JackyZzZzZ/selector deployment:main --force \ No newline at end of file From afd05258fd03fb8d52885f718664f4aeacdf4939 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:13:46 -0700 Subject: [PATCH 02/60] Added Main Page for the interface --- streamlit_app/app.py | 60 ++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 60 insertions(+) create mode 100644 streamlit_app/app.py diff --git a/streamlit_app/app.py b/streamlit_app/app.py new file mode 100644 index 00000000..c69e84ce --- /dev/null +++ b/streamlit_app/app.py @@ -0,0 +1,60 @@ +import streamlit as st +import os + + +# Get the current directory path +current_dir = os.path.dirname(os.path.abspath(__file__)) + +# Construct the path to the assets directory +assets_dir = os.path.join(current_dir, "assets") + +# Set page configuration +st.set_page_config( + page_title = "QC-Selector", + page_icon = os.path.join(assets_dir, "QC-Devs.png"), +) + +st.image(os.path.join(assets_dir, "selector_logo.png")) + +st.write("# Welcome to QC-Selector! 👋") + +st.sidebar.success("Select an algorithm to get started.") + +st.markdown( + """ + **👈 Select an algorithm from the sidebar** to see some examples + of what QC-Selector can do! + + [selector](https://github.com/theochem/Selector) is a free, open-source, and cross-platform + Python library designed to help you effortlessly identify the most diverse subset of molecules + from your dataset. + Please use the following citation in any publication using selector library: + + **“QC-Selector: A Generic Python Package for Subset Selection”**, Fanwang Meng, Alireza Tehrani, + Valerii Chuiko, Abigail Broscius, Abdul, Hassan, Maximilian van Zyl, Marco Martínez González, + Yang, Ramón Alain Miranda-Quintana, Paul W. Ayers, and Farnaz Heidar-Zadeh” + + The selector source code is hosted on [GitHub](https://github.com/theochem/Selector) + and is released under the [GNU General Public License v3.0](https://github.com/theochem/Selector/blob/main/LICENSE). + We welcome any contributions to the selector library in accordance with our Code of Conduct; + please see our [Contributing Guidelines](https://qcdevs.org/guidelines/qcdevs_code_of_conduct/). + Please report any issues you encounter while using + selector library on [GitHub Issues](https://github.com/theochem/Selector/issues). + For further information and inquiries please contact us at qcdevs@gmail.com. + + ### Why QC-Selector? + In the world of chemistry, selecting the right subset of molecules is critical for a wide + range of applications, including drug discovery, materials science, and molecular optimization. + QC-Selector offers a cutting-edge solution to streamline this process, empowering researchers, + scientists, and developers to make smarter decisions faster. + + ### Key Features + 1. Import Your Dataset: Simply import your molecule dataset in various file formats, including SDF, SMILES, and InChi, to get started. + + 2. Define Selection Criteria: Specify the desired level of diversity and other relevant parameters to tailor the subset selection to your unique requirements. + + 3. Run the Analysis: Let QC-Selector’s powerful algorithms process your dataset and efficiently select the most diverse molecules. + + 4. Export: Explore the diverse subset and export the results for further analysis and integration into your projects. +""" +) \ No newline at end of file From fc387125edd5bbea95d15754449068e36c99ff0d Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:15:20 -0700 Subject: [PATCH 03/60] Added some images for the interface --- streamlit_app/assets/QC-Devs.png | Bin 0 -> 9637 bytes streamlit_app/assets/selector_logo.png | Bin 0 -> 407128 bytes 2 files changed, 0 insertions(+), 0 deletions(-) create mode 100644 streamlit_app/assets/QC-Devs.png create mode 100644 streamlit_app/assets/selector_logo.png diff --git a/streamlit_app/assets/QC-Devs.png b/streamlit_app/assets/QC-Devs.png new file mode 100644 index 0000000000000000000000000000000000000000..b3c6118952ac7ccd4a76307f2757f3a6fd541110 GIT binary patch literal 9637 zcmbW7RaBN;)UN3UkrHW;Zjeq9knR>q3F$8B?v_xb5dq1MMmj_kl#-H0Y2>9-*wa1s z=^o=B|ABb$KDpM6`@ZHAtEsMlk3)fjgoK2zq$sBi|9}4X4+{nUGKh%|At5n2D#^*{ z`o7)G^)n=%o*sl 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zZ4%@puXa~0w@Z1H|L2+Yl|K0;>0Ed6e($}Z?&7>*yHPN%>Olmmc|3L(M!qarMeQ^8G3?^ z!=Ep+Hwb7+vS%f(&$kb_&)|>$C289V4_;QKE394m-YYyS;C_8q>Wy83v--K~pRLJI&qiq7`6xDR zJSoa;o8XY1V)i7T>pG6qf{Pti6BMMwS&=|8Qt&0h$}`Cff&7lG}p z>NISwIUr<^JalpA;^cmgA36iyl9#_e>m58Hd?|rocL^~U(0xewZ*Wr=1&D-^uXwJI z%#)`B6vLn1RE^a+oQ6D?Dm0R@VK~LbTNtNzmVHfQJ0&c&=SQ8gV6-1Y?SurS*mF`P u=SK|I%f+u}X{_PjT$%q1P{W#$OpwmmR;kN(O;51_f2PJ37fUZVKKegx8c6p5 literal 0 HcmV?d00001 From b73665a6dcc36e7a5e88a886368bfe86a81f6cdb Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:16:14 -0700 Subject: [PATCH 04/60] Added the MaxMin interface --- streamlit_app/pages/1_MaxMin.py | 123 ++++++++++++++++++++++++++++++++ 1 file changed, 123 insertions(+) create mode 100644 streamlit_app/pages/1_MaxMin.py diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py new file mode 100644 index 00000000..42d1cb5c --- /dev/null +++ b/streamlit_app/pages/1_MaxMin.py @@ -0,0 +1,123 @@ +import streamlit as st +import numpy as np +import pandas as pd +import json +import os + +from sklearn.metrics import pairwise_distances +from selector.methods.distance import MaxMin + +# Get the current directory path +current_dir = os.path.dirname(os.path.abspath(__file__)) + +# Construct the path to the assets directory +assets_dir = os.path.join(current_dir, "..", "assets") + +# Set page configuration +st.set_page_config( + page_title="MaxMin", + page_icon=os.path.join(assets_dir, "QC-Devs.png") +) + +st.title("Brute Strength - MaxMin") +st.sidebar.header("Brute Strength - MaxMin") +st.sidebar.markdown( + """ + MaxMin is possibly the most widely used method for dissimilarity-based + compound selection. When presented with a dataset of samples, the + initial point is chosen as the dataset's medoid center. Next, the second + point is chosen to be that which is furthest from this initial point. + Subsequently, all following points are selected via the following + logic: + + 1. Find the minimum distance from every point to the already-selected ones. + 2. Select the point which has the maximum distance among those calculated + in the previous step. + + In the current implementation, this method requires or computes the full pairwise-distance + matrix, so it is not recommended for large datasets. + + References + ---------- + [1] Ashton, Mark, et al., Identification of diverse database subsets using + property‐based and fragment‐based molecular descriptions, Quantitative + Structure‐Activity Relationships 21.6 (2002): 598-604. + """ +) + +# File uploader for feature matrix or distance matrix (required) +matrix_file = st.file_uploader("Upload a feature matrix or distance matrix", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") + +# Clear selected indices if a new matrix file is uploaded +if matrix_file is None: + st.session_state.pop("selected_ids", None) + +# Load data from matrix file +if matrix_file is not None: + if matrix_file.name.endswith(".csv"): + matrix = pd.read_csv(matrix_file).values + elif matrix_file.name.endswith(".xlsx"): + matrix = pd.read_excel(matrix_file).values + elif matrix_file.name.endswith(".npz"): + matrix = np.load(matrix_file)["arr_0"] + elif matrix_file.name.endswith(".npy"): + matrix = np.load(matrix_file) + + st.write("Matrix uploaded successfully!") + + # Input for number of points to select (required) + num_points = st.number_input("Number of points to select", min_value=1, step=1, key="num_points") + + # Input for cluster label list (optional) + label_file = st.file_uploader("Upload a cluster label list (optional)", type=["csv", "xlsx"], key="label_file") + labels = None + if label_file is not None: + if label_file.name.endswith(".csv"): + labels = pd.read_csv(label_file).values.flatten() + elif label_file.name.endswith(".xlsx"): + labels = pd.read_excel(label_file).values.flatten() + + st.write("Cluster labels uploaded successfully!") + + if st.button("Run MaxMin Algorithm"): + # Check if the input matrix is a feature matrix or a distance matrix + if matrix.shape[0] == matrix.shape[1]: + # Distance matrix + selector = MaxMin() + selected_ids = selector.select(matrix, size=num_points, labels=labels) + else: + # Feature matrix + selector = MaxMin(lambda x: pairwise_distances(x, metric="euclidean")) + selected_ids = selector.select(matrix, size=num_points, labels=labels) + + # Convert selected indices to a list of integers + selected_ids = [int(i) for i in selected_ids] + + # Save selected indices to session state + st.session_state['selected_ids'] = selected_ids + +# Check if the selected indices are stored in the session state +if 'selected_ids' in st.session_state and matrix_file is not None: + selected_ids = st.session_state['selected_ids'] + st.write("Selected indices:", selected_ids) + + # export format + export_format = st.selectbox("Select export format", ["CSV", "JSON"], key="export_format") + + if export_format == "CSV": + csv_data = pd.DataFrame(selected_ids, columns = ["Selected Indices"]) + csv = csv_data.to_csv(index = False).encode('utf-8') + st.download_button( + label = "Download as CSV", + data = csv, + file_name = 'selected_indices.csv', + mime = 'text/csv', + ) + elif export_format == "JSON": + json_data = json.dumps({"Selected Indices": selected_ids}) + st.download_button( + label = "Download as JSON", + data = json_data, + file_name = 'selected_indices.json', + mime = 'application/json', + ) \ No newline at end of file From 6bafce42557a764c7a42d59a7cd9b94129efdeda Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:17:30 -0700 Subject: [PATCH 05/60] Added the Dockerfile --- Dockerfile | 25 +++++++++++++++++++++++++ 1 file changed, 25 insertions(+) create mode 100644 Dockerfile diff --git a/Dockerfile b/Dockerfile new file mode 100644 index 00000000..b7e2a045 --- /dev/null +++ b/Dockerfile @@ -0,0 +1,25 @@ +# Use the official image as a parent image +FROM python:3.9-slim + +# Set the working directory in the container +WORKDIR /app + +# Copy the requirements file into the container +COPY requirements.txt requirements.txt +COPY requirements_dev.txt requirements_dev.txt + +# Install the dependencies +RUN pip install --no-cache-dir -r requirements.txt +RUN pip install --no-cache-dir -r requirements_dev.txt + +# Copy the rest of the application code +COPY . . + +# Install the Selector package +RUN python setup.py install + +# Expose the port the app runs on +EXPOSE 8501 + +# Command to run the app +CMD ["streamlit", "run", "streamlit_app/app.py", "--server.enableXsrfProtection=false"] \ No newline at end of file From f7bc6c460b1b48953a334aa77455fb554e15669d Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:18:15 -0700 Subject: [PATCH 06/60] Added the configuration file for HuggingFace --- README_hf.md | 8 ++++++++ 1 file changed, 8 insertions(+) create mode 100644 README_hf.md diff --git a/README_hf.md b/README_hf.md new file mode 100644 index 00000000..ca4c1027 --- /dev/null +++ b/README_hf.md @@ -0,0 +1,8 @@ +--- +title: QC-Selector +emoji: 🐳 +colorFrom: purple +colorTo: gray +sdk: docker +app_port: 8501 +--- \ No newline at end of file From 4bca7cda2c283899c8b362e46037cde53b5e0e29 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:19:20 -0700 Subject: [PATCH 07/60] Added streamlit in the dependencies --- requirements.txt | 1 + requirements_dev.txt | 1 + 2 files changed, 2 insertions(+) diff --git a/requirements.txt b/requirements.txt index da72634a..366c3181 100644 --- a/requirements.txt +++ b/requirements.txt @@ -6,3 +6,4 @@ pytest>=6.2.5 scikit-learn>=1.0.1 scipy==1.11.1 setuptools>=58.0.4 +streamlit>=1.34.0 diff --git a/requirements_dev.txt b/requirements_dev.txt index e9b8f630..023146a4 100644 --- a/requirements_dev.txt +++ b/requirements_dev.txt @@ -12,3 +12,4 @@ pytest-cov>=3.0.0 scikit-learn>=1.0.1 scipy==1.11.1 setuptools>=58.0.4 +streamlit>=1.34.0 From 541f8f119d99ca0d3eebe4a8ab3ff3f2faa433b5 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 16:12:55 -0700 Subject: [PATCH 08/60] Added the option of heading in csv and xlsx file --- streamlit_app/pages/1_MaxMin.py | 37 +++++++++++++++++++++++---------- 1 file changed, 26 insertions(+), 11 deletions(-) diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py index 42d1cb5c..cda7fe5d 100644 --- a/streamlit_app/pages/1_MaxMin.py +++ b/streamlit_app/pages/1_MaxMin.py @@ -46,7 +46,7 @@ ) # File uploader for feature matrix or distance matrix (required) -matrix_file = st.file_uploader("Upload a feature matrix or distance matrix", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") +matrix_file = st.file_uploader("Upload a feature matrix or distance matrix (required)", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") # Clear selected indices if a new matrix file is uploaded if matrix_file is None: @@ -54,16 +54,24 @@ # Load data from matrix file if matrix_file is not None: - if matrix_file.name.endswith(".csv"): - matrix = pd.read_csv(matrix_file).values - elif matrix_file.name.endswith(".xlsx"): - matrix = pd.read_excel(matrix_file).values + header_option = None + if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): + header_option = st.checkbox("Does the file have a header?", key = "header_option") + st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") + + if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): + if header_option: + matrix = pd.read_csv(matrix_file).values + else: + matrix = pd.read_csv(matrix_file, header = None).values + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + elif matrix_file.name.endswith(".npz"): matrix = np.load(matrix_file)["arr_0"] elif matrix_file.name.endswith(".npy"): matrix = np.load(matrix_file) - st.write("Matrix uploaded successfully!") # Input for number of points to select (required) num_points = st.number_input("Number of points to select", min_value=1, step=1, key="num_points") @@ -72,12 +80,19 @@ label_file = st.file_uploader("Upload a cluster label list (optional)", type=["csv", "xlsx"], key="label_file") labels = None if label_file is not None: - if label_file.name.endswith(".csv"): - labels = pd.read_csv(label_file).values.flatten() - elif label_file.name.endswith(".xlsx"): - labels = pd.read_excel(label_file).values.flatten() + label_header_option = None + if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): + label_header_option = st.checkbox("Does the file have a header?", key = "label_header_option") + st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") + + if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): + if label_header_option: + labels = pd.read_csv(label_file).values.flatten() + else: + labels = pd.read_csv(label_file, header = None).values.flatten() + st.write("Cluster labels shape:", labels.shape) + st.write(labels) - st.write("Cluster labels uploaded successfully!") if st.button("Run MaxMin Algorithm"): # Check if the input matrix is a feature matrix or a distance matrix From 36f601abd94d1edeb9d096950d229dd621128b3c Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 17:08:29 -0700 Subject: [PATCH 09/60] Added visualization and better support for numpy array files --- streamlit_app/pages/1_MaxMin.py | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py index cda7fe5d..81afeffd 100644 --- a/streamlit_app/pages/1_MaxMin.py +++ b/streamlit_app/pages/1_MaxMin.py @@ -61,16 +61,26 @@ if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): if header_option: + # Load the matrix with header matrix = pd.read_csv(matrix_file).values else: + # Load the matrix without header matrix = pd.read_csv(matrix_file, header = None).values st.write("Matrix shape:", matrix.shape) st.write(matrix) elif matrix_file.name.endswith(".npz"): - matrix = np.load(matrix_file)["arr_0"] + matrix_data = np.load(matrix_file) + # Select the array in the .npz file + array_names = matrix_data.files + selected_array = st.selectbox("Select the array to use", array_names) + matrix = matrix_data[selected_array] + st.write("Matrix shape:", matrix.shape) + st.write(matrix) elif matrix_file.name.endswith(".npy"): matrix = np.load(matrix_file) + st.write("Matrix shape:", matrix.shape) + st.write(matrix) # Input for number of points to select (required) From f996882281420a2a2c174677f8d220c84835956f Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 17:24:18 -0700 Subject: [PATCH 10/60] Added some error handling for MaxMin interface --- streamlit_app/pages/1_MaxMin.py | 123 ++++++++++++++++++-------------- 1 file changed, 69 insertions(+), 54 deletions(-) diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py index 81afeffd..fcd17ded 100644 --- a/streamlit_app/pages/1_MaxMin.py +++ b/streamlit_app/pages/1_MaxMin.py @@ -54,33 +54,37 @@ # Load data from matrix file if matrix_file is not None: - header_option = None - if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): - header_option = st.checkbox("Does the file have a header?", key = "header_option") - st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") - - if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): - if header_option: - # Load the matrix with header - matrix = pd.read_csv(matrix_file).values - else: - # Load the matrix without header - matrix = pd.read_csv(matrix_file, header = None).values - st.write("Matrix shape:", matrix.shape) - st.write(matrix) - - elif matrix_file.name.endswith(".npz"): - matrix_data = np.load(matrix_file) - # Select the array in the .npz file - array_names = matrix_data.files - selected_array = st.selectbox("Select the array to use", array_names) - matrix = matrix_data[selected_array] - st.write("Matrix shape:", matrix.shape) - st.write(matrix) - elif matrix_file.name.endswith(".npy"): - matrix = np.load(matrix_file) - st.write("Matrix shape:", matrix.shape) - st.write(matrix) + try: + header_option = None + if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): + header_option = st.checkbox("Does the file have a header?", key = "header_option") + st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") + + if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): + if header_option: + # Load the matrix with header + matrix = pd.read_csv(matrix_file).values + else: + # Load the matrix without header + matrix = pd.read_csv(matrix_file, header = None).values + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + + elif matrix_file.name.endswith(".npz"): + matrix_data = np.load(matrix_file) + # Select the array in the .npz file + array_names = matrix_data.files + selected_array = st.selectbox("Select the array to use", array_names) + matrix = matrix_data[selected_array] + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + elif matrix_file.name.endswith(".npy"): + matrix = np.load(matrix_file) + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + except Exception as e: + st.error(f'An error occurred while loading matrix file: {e}') + matrix = None # Input for number of points to select (required) @@ -90,36 +94,47 @@ label_file = st.file_uploader("Upload a cluster label list (optional)", type=["csv", "xlsx"], key="label_file") labels = None if label_file is not None: - label_header_option = None - if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): - label_header_option = st.checkbox("Does the file have a header?", key = "label_header_option") - st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") - - if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): - if label_header_option: - labels = pd.read_csv(label_file).values.flatten() - else: - labels = pd.read_csv(label_file, header = None).values.flatten() - st.write("Cluster labels shape:", labels.shape) - st.write(labels) + try: + label_header_option = None + if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): + label_header_option = st.checkbox("Does the file have a header?", + key = "label_header_option") + st.warning( + "⚠️ Warning: This will affect the final output if not specified correctly.") + + if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): + if label_header_option: + labels = pd.read_csv(label_file).values.flatten() + else: + labels = pd.read_csv(label_file, header = None).values.flatten() + st.write("Cluster labels shape:", labels.shape) + st.write(labels) + except Exception as e: + st.error(f'An error occurred while loading cluster label file: {e}') + labels = None if st.button("Run MaxMin Algorithm"): - # Check if the input matrix is a feature matrix or a distance matrix - if matrix.shape[0] == matrix.shape[1]: - # Distance matrix - selector = MaxMin() - selected_ids = selector.select(matrix, size=num_points, labels=labels) - else: - # Feature matrix - selector = MaxMin(lambda x: pairwise_distances(x, metric="euclidean")) - selected_ids = selector.select(matrix, size=num_points, labels=labels) - - # Convert selected indices to a list of integers - selected_ids = [int(i) for i in selected_ids] - - # Save selected indices to session state - st.session_state['selected_ids'] = selected_ids + try: + # Check if the input matrix is a feature matrix or a distance matrix + if matrix.shape[0] == matrix.shape[1]: + # Distance matrix + selector = MaxMin() + selected_ids = selector.select(matrix, size = num_points, labels = labels) + else: + # Feature matrix + selector = MaxMin(lambda x: pairwise_distances(x, metric = "euclidean")) + selected_ids = selector.select(matrix, size = num_points, labels = labels) + + # Convert selected indices to a list of integers + selected_ids = [int(i) for i in selected_ids] + + # Save selected indices to session state + st.session_state['selected_ids'] = selected_ids + except ValueError as ve: + st.error(f"An error occurred while running the MaxMin algorithm: {ve}") + except Exception as e: + st.error(f"An error occurred while running the MaxMin algorithm: {e}") # Check if the selected indices are stored in the session state if 'selected_ids' in st.session_state and matrix_file is not None: From 4fd44925910508648131412542f5fb52fcdbea1d Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 17:33:32 -0700 Subject: [PATCH 11/60] Use git-lfs to track xlsx files --- .gitattributes | 1 + 1 file changed, 1 insertion(+) create mode 100644 .gitattributes diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 00000000..ca21a586 --- /dev/null +++ b/.gitattributes @@ -0,0 +1 @@ +*.xlsx filter=lfs diff=lfs merge=lfs -text From b3bdd905370ee9ab4b91d8f40f9a562b896fb0ad Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 19:08:28 -0700 Subject: [PATCH 12/60] Remove binary files before deployment --- .github/workflows/interface_auto.yml | 25 ++++++++++++++++--------- 1 file changed, 16 insertions(+), 9 deletions(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 3a58edbe..f3b34c62 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -1,10 +1,10 @@ name: Deployment on DockerHub and Hugging Face -# Trigger the workflow on push events to the 'deployment' branch +# Trigger the workflow on push events to the 'uncleaned-branch' branch on: push: branches: - - deployment + - uncleaned-branch jobs: build-and-deploy: @@ -25,30 +25,37 @@ jobs: git lfs install git lfs pull - # Step 3: Set up Python environment with version 3.9 + # Step 3: Remove binary files from git history + - name: Remove binary files from git history + run: | + git filter-branch --force --index-filter \ + "git rm --cached --ignore-unmatch DiverseSelector/test/test2/BBB_SECFP6_1024.xlsx DiverseSelector/test/test2/BBB_SECFP6_2048.xlsx" \ + --prune-empty --tag-name-filter cat -- --all + + # Step 4: Set up Python environment with version 3.9 - name: Set up Python uses: actions/setup-python@v2 with: python-version: 3.9 - # Step 4: Install the required dependencies + # Step 5: Install the required dependencies - name: Install dependencies run: | pip install -r requirements.txt pip install -r requirements_dev.txt - # Step 5: Build the Docker image to Docker Hub + # Step 6: Build the Docker image to Docker Hub - name: Build Docker image run: | docker build . -t jackyzzz076/selector-deployment:latest - # Step 6: Push the Docker image to Docker Hub + # Step 7: Push the Docker image to Docker Hub - name: Push Docker image run: | docker login -u jackyzzz076 -p ${{ secrets.DOCKERHUB_TOKEN }} docker push jackyzzz076/selector-deployment:latest - # Step 7: Replace the README.md file for Hugging Face + # Step 8: Replace the README.md file for Hugging Face - name: Replace README for Hugging Face run: | mv README_hf.md README.md @@ -57,9 +64,9 @@ jobs: git add README.md git commit -m "Replace README.md with README_hf.md for Hugging Face" - # Step 8: Push the app to Hugging Face + # Step 9: Push the app to Hugging Face - name: Push to Hugging Face env: HF_TOKEN: ${{ secrets.HF_TOKEN }} run: | - git push https://JackyZzZzZ:$HF_TOKEN@huggingface.co/spaces/JackyZzZzZ/selector deployment:main --force \ No newline at end of file + git push https://JackyZzZzZ:$HF_TOKEN@huggingface.co/spaces/JackyZzZzZ/selector uncleaned-branch:main --force \ No newline at end of file From 02590c3f2edf5e5ebb577ca23fdd1538831b20cd Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 20:55:44 -0700 Subject: [PATCH 13/60] Removed gitattributes file --- .gitattributes | 1 - 1 file changed, 1 deletion(-) delete mode 100644 .gitattributes diff --git a/.gitattributes b/.gitattributes deleted file mode 100644 index ca21a586..00000000 --- a/.gitattributes +++ /dev/null @@ -1 +0,0 @@ -*.xlsx filter=lfs diff=lfs merge=lfs -text From a722d3ba32b7cd738687a4d6f19e569b0cf42e8c Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 21:50:39 -0700 Subject: [PATCH 14/60] Added some info about the org --- streamlit_app/app.py | 25 +++++++++++++++++++++---- 1 file changed, 21 insertions(+), 4 deletions(-) diff --git a/streamlit_app/app.py b/streamlit_app/app.py index c69e84ce..119e2a79 100644 --- a/streamlit_app/app.py +++ b/streamlit_app/app.py @@ -20,11 +20,10 @@ st.sidebar.success("Select an algorithm to get started.") +st.info("👈 Select an algorithm from the sidebar to see some examples of what QC-Selector can do!") + st.markdown( """ - **👈 Select an algorithm from the sidebar** to see some examples - of what QC-Selector can do! - [selector](https://github.com/theochem/Selector) is a free, open-source, and cross-platform Python library designed to help you effortlessly identify the most diverse subset of molecules from your dataset. @@ -57,4 +56,22 @@ 4. Export: Explore the diverse subset and export the results for further analysis and integration into your projects. """ -) \ No newline at end of file +) + +st.sidebar.title("About QC-Devs") + +st.sidebar.info("QC-Devs develops various free, open-source, and cross-platform libraries for scientific computing, especially theoretical and computational chemistry. Our goal is to make programming accessible to chemists and promote precepts of sustainable software development. For further information and inquiries please contact us at qcdevs@gmail.com.") + +# Add icons to the sidebar +st.sidebar.markdown( + """ + + + """, + unsafe_allow_html=True +) From e4ca43a3d78f91901e5ed3a97c34745597e2a63c Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 21:51:48 -0700 Subject: [PATCH 15/60] Added some background color --- streamlit_app/pages/1_MaxMin.py | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py index fcd17ded..4be063ad 100644 --- a/streamlit_app/pages/1_MaxMin.py +++ b/streamlit_app/pages/1_MaxMin.py @@ -20,8 +20,10 @@ ) st.title("Brute Strength - MaxMin") + st.sidebar.header("Brute Strength - MaxMin") -st.sidebar.markdown( + +st.sidebar.info( """ MaxMin is possibly the most widely used method for dissimilarity-based compound selection. When presented with a dataset of samples, the @@ -36,15 +38,16 @@ In the current implementation, this method requires or computes the full pairwise-distance matrix, so it is not recommended for large datasets. - - References - ---------- - [1] Ashton, Mark, et al., Identification of diverse database subsets using - property‐based and fragment‐based molecular descriptions, Quantitative - Structure‐Activity Relationships 21.6 (2002): 598-604. """ ) +st.sidebar.title("References") + +st.sidebar.info("[1] Ashton, Mark, et al., Identification of diverse database subsets using " + "property‐based and fragment‐based molecular descriptions, " + "Quantitative Structure‐Activity Relationships 21.6 (2002): 598-604.") + + # File uploader for feature matrix or distance matrix (required) matrix_file = st.file_uploader("Upload a feature matrix or distance matrix (required)", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") From 423d1d8c20589a0212b0c0c5bc44be2cd0d4e379 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:09:07 -0700 Subject: [PATCH 16/60] Added workflow file for deployment --- .github/workflows/interface_auto.yml | 65 ++++++++++++++++++++++++++++ 1 file changed, 65 insertions(+) create mode 100644 .github/workflows/interface_auto.yml diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml new file mode 100644 index 00000000..3a58edbe --- /dev/null +++ b/.github/workflows/interface_auto.yml @@ -0,0 +1,65 @@ +name: Deployment on DockerHub and Hugging Face + +# Trigger the workflow on push events to the 'deployment' branch +on: + push: + branches: + - deployment + +jobs: + build-and-deploy: + # Run the job on the latest Ubuntu runner + runs-on: ubuntu-latest + + steps: + # Step 1: Check out the latest code from the repository + - name: Checkout code + uses: actions/checkout@v3 + with: + fetch-depth: 0 + lfs: true + + # Step 2: Set up Git LFS + - name: Set up Git LFS + run: | + git lfs install + git lfs pull + + # Step 3: Set up Python environment with version 3.9 + - name: Set up Python + uses: actions/setup-python@v2 + with: + python-version: 3.9 + + # Step 4: Install the required dependencies + - name: Install dependencies + run: | + pip install -r requirements.txt + pip install -r requirements_dev.txt + + # Step 5: Build the Docker image to Docker Hub + - name: Build Docker image + run: | + docker build . -t jackyzzz076/selector-deployment:latest + + # Step 6: Push the Docker image to Docker Hub + - name: Push Docker image + run: | + docker login -u jackyzzz076 -p ${{ secrets.DOCKERHUB_TOKEN }} + docker push jackyzzz076/selector-deployment:latest + + # Step 7: Replace the README.md file for Hugging Face + - name: Replace README for Hugging Face + run: | + mv README_hf.md README.md + git config --global user.name "github-actions[bot]" + git config --global user.email "qcdevs@gmail.com" + git add README.md + git commit -m "Replace README.md with README_hf.md for Hugging Face" + + # Step 8: Push the app to Hugging Face + - name: Push to Hugging Face + env: + HF_TOKEN: ${{ secrets.HF_TOKEN }} + run: | + git push https://JackyZzZzZ:$HF_TOKEN@huggingface.co/spaces/JackyZzZzZ/selector deployment:main --force \ No newline at end of file From ceeef3f32862a1b12e2595983daad582abab831f Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:13:46 -0700 Subject: [PATCH 17/60] Added Main Page for the interface --- streamlit_app/app.py | 60 ++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 60 insertions(+) create mode 100644 streamlit_app/app.py diff --git a/streamlit_app/app.py b/streamlit_app/app.py new file mode 100644 index 00000000..c69e84ce --- /dev/null +++ b/streamlit_app/app.py @@ -0,0 +1,60 @@ +import streamlit as st +import os + + +# Get the current directory path +current_dir = os.path.dirname(os.path.abspath(__file__)) + +# Construct the path to the assets directory +assets_dir = os.path.join(current_dir, "assets") + +# Set page configuration +st.set_page_config( + page_title = "QC-Selector", + page_icon = os.path.join(assets_dir, "QC-Devs.png"), +) + +st.image(os.path.join(assets_dir, "selector_logo.png")) + +st.write("# Welcome to QC-Selector! 👋") + +st.sidebar.success("Select an algorithm to get started.") + +st.markdown( + """ + **👈 Select an algorithm from the sidebar** to see some examples + of what QC-Selector can do! + + [selector](https://github.com/theochem/Selector) is a free, open-source, and cross-platform + Python library designed to help you effortlessly identify the most diverse subset of molecules + from your dataset. + Please use the following citation in any publication using selector library: + + **“QC-Selector: A Generic Python Package for Subset Selection”**, Fanwang Meng, Alireza Tehrani, + Valerii Chuiko, Abigail Broscius, Abdul, Hassan, Maximilian van Zyl, Marco Martínez González, + Yang, Ramón Alain Miranda-Quintana, Paul W. Ayers, and Farnaz Heidar-Zadeh” + + The selector source code is hosted on [GitHub](https://github.com/theochem/Selector) + and is released under the [GNU General Public License v3.0](https://github.com/theochem/Selector/blob/main/LICENSE). + We welcome any contributions to the selector library in accordance with our Code of Conduct; + please see our [Contributing Guidelines](https://qcdevs.org/guidelines/qcdevs_code_of_conduct/). + Please report any issues you encounter while using + selector library on [GitHub Issues](https://github.com/theochem/Selector/issues). + For further information and inquiries please contact us at qcdevs@gmail.com. + + ### Why QC-Selector? + In the world of chemistry, selecting the right subset of molecules is critical for a wide + range of applications, including drug discovery, materials science, and molecular optimization. + QC-Selector offers a cutting-edge solution to streamline this process, empowering researchers, + scientists, and developers to make smarter decisions faster. + + ### Key Features + 1. Import Your Dataset: Simply import your molecule dataset in various file formats, including SDF, SMILES, and InChi, to get started. + + 2. Define Selection Criteria: Specify the desired level of diversity and other relevant parameters to tailor the subset selection to your unique requirements. + + 3. Run the Analysis: Let QC-Selector’s powerful algorithms process your dataset and efficiently select the most diverse molecules. + + 4. Export: Explore the diverse subset and export the results for further analysis and integration into your projects. +""" +) \ No newline at end of file From b53e58160f72ac3661b417d138e92da2f5ae7c77 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:15:20 -0700 Subject: [PATCH 18/60] Added some images for the interface --- streamlit_app/assets/QC-Devs.png | Bin 0 -> 9637 bytes streamlit_app/assets/selector_logo.png | Bin 0 -> 407128 bytes 2 files changed, 0 insertions(+), 0 deletions(-) create mode 100644 streamlit_app/assets/QC-Devs.png create mode 100644 streamlit_app/assets/selector_logo.png diff --git a/streamlit_app/assets/QC-Devs.png b/streamlit_app/assets/QC-Devs.png new file mode 100644 index 0000000000000000000000000000000000000000..b3c6118952ac7ccd4a76307f2757f3a6fd541110 GIT binary patch literal 9637 zcmbW7RaBN;)UN3UkrHW;Zjeq9knR>q3F$8B?v_xb5dq1MMmj_kl#-H0Y2>9-*wa1s z=^o=B|ABb$KDpM6`@ZHAtEsMlk3)fjgoK2zq$sBi|9}4X4+{nUGKh%|At5n2D#^*{ z`o7)G^)n=%o*sl 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zZ4%@puXa~0w@Z1H|L2+Yl|K0;>0Ed6e($}Z?&7>*yHPN%>Olmmc|3L(M!qarMeQ^8G3?^ z!=Ep+Hwb7+vS%f(&$kb_&)|>$C289V4_;QKE394m-YYyS;C_8q>Wy83v--K~pRLJI&qiq7`6xDR zJSoa;o8XY1V)i7T>pG6qf{Pti6BMMwS&=|8Qt&0h$}`Cff&7lG}p z>NISwIUr<^JalpA;^cmgA36iyl9#_e>m58Hd?|rocL^~U(0xewZ*Wr=1&D-^uXwJI z%#)`B6vLn1RE^a+oQ6D?Dm0R@VK~LbTNtNzmVHfQJ0&c&=SQ8gV6-1Y?SurS*mF`P u=SK|I%f+u}X{_PjT$%q1P{W#$OpwmmR;kN(O;51_f2PJ37fUZVKKegx8c6p5 literal 0 HcmV?d00001 From f521f26478c6efab13ce28f871aa5bec8f3efe47 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:16:14 -0700 Subject: [PATCH 19/60] Added the MaxMin interface --- streamlit_app/pages/1_MaxMin.py | 123 ++++++++++++++++++++++++++++++++ 1 file changed, 123 insertions(+) create mode 100644 streamlit_app/pages/1_MaxMin.py diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py new file mode 100644 index 00000000..42d1cb5c --- /dev/null +++ b/streamlit_app/pages/1_MaxMin.py @@ -0,0 +1,123 @@ +import streamlit as st +import numpy as np +import pandas as pd +import json +import os + +from sklearn.metrics import pairwise_distances +from selector.methods.distance import MaxMin + +# Get the current directory path +current_dir = os.path.dirname(os.path.abspath(__file__)) + +# Construct the path to the assets directory +assets_dir = os.path.join(current_dir, "..", "assets") + +# Set page configuration +st.set_page_config( + page_title="MaxMin", + page_icon=os.path.join(assets_dir, "QC-Devs.png") +) + +st.title("Brute Strength - MaxMin") +st.sidebar.header("Brute Strength - MaxMin") +st.sidebar.markdown( + """ + MaxMin is possibly the most widely used method for dissimilarity-based + compound selection. When presented with a dataset of samples, the + initial point is chosen as the dataset's medoid center. Next, the second + point is chosen to be that which is furthest from this initial point. + Subsequently, all following points are selected via the following + logic: + + 1. Find the minimum distance from every point to the already-selected ones. + 2. Select the point which has the maximum distance among those calculated + in the previous step. + + In the current implementation, this method requires or computes the full pairwise-distance + matrix, so it is not recommended for large datasets. + + References + ---------- + [1] Ashton, Mark, et al., Identification of diverse database subsets using + property‐based and fragment‐based molecular descriptions, Quantitative + Structure‐Activity Relationships 21.6 (2002): 598-604. + """ +) + +# File uploader for feature matrix or distance matrix (required) +matrix_file = st.file_uploader("Upload a feature matrix or distance matrix", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") + +# Clear selected indices if a new matrix file is uploaded +if matrix_file is None: + st.session_state.pop("selected_ids", None) + +# Load data from matrix file +if matrix_file is not None: + if matrix_file.name.endswith(".csv"): + matrix = pd.read_csv(matrix_file).values + elif matrix_file.name.endswith(".xlsx"): + matrix = pd.read_excel(matrix_file).values + elif matrix_file.name.endswith(".npz"): + matrix = np.load(matrix_file)["arr_0"] + elif matrix_file.name.endswith(".npy"): + matrix = np.load(matrix_file) + + st.write("Matrix uploaded successfully!") + + # Input for number of points to select (required) + num_points = st.number_input("Number of points to select", min_value=1, step=1, key="num_points") + + # Input for cluster label list (optional) + label_file = st.file_uploader("Upload a cluster label list (optional)", type=["csv", "xlsx"], key="label_file") + labels = None + if label_file is not None: + if label_file.name.endswith(".csv"): + labels = pd.read_csv(label_file).values.flatten() + elif label_file.name.endswith(".xlsx"): + labels = pd.read_excel(label_file).values.flatten() + + st.write("Cluster labels uploaded successfully!") + + if st.button("Run MaxMin Algorithm"): + # Check if the input matrix is a feature matrix or a distance matrix + if matrix.shape[0] == matrix.shape[1]: + # Distance matrix + selector = MaxMin() + selected_ids = selector.select(matrix, size=num_points, labels=labels) + else: + # Feature matrix + selector = MaxMin(lambda x: pairwise_distances(x, metric="euclidean")) + selected_ids = selector.select(matrix, size=num_points, labels=labels) + + # Convert selected indices to a list of integers + selected_ids = [int(i) for i in selected_ids] + + # Save selected indices to session state + st.session_state['selected_ids'] = selected_ids + +# Check if the selected indices are stored in the session state +if 'selected_ids' in st.session_state and matrix_file is not None: + selected_ids = st.session_state['selected_ids'] + st.write("Selected indices:", selected_ids) + + # export format + export_format = st.selectbox("Select export format", ["CSV", "JSON"], key="export_format") + + if export_format == "CSV": + csv_data = pd.DataFrame(selected_ids, columns = ["Selected Indices"]) + csv = csv_data.to_csv(index = False).encode('utf-8') + st.download_button( + label = "Download as CSV", + data = csv, + file_name = 'selected_indices.csv', + mime = 'text/csv', + ) + elif export_format == "JSON": + json_data = json.dumps({"Selected Indices": selected_ids}) + st.download_button( + label = "Download as JSON", + data = json_data, + file_name = 'selected_indices.json', + mime = 'application/json', + ) \ No newline at end of file From 0c37793804a13a25e931e43864b5a96dde5bfcaa Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:17:30 -0700 Subject: [PATCH 20/60] Added the Dockerfile --- Dockerfile | 25 +++++++++++++++++++++++++ 1 file changed, 25 insertions(+) create mode 100644 Dockerfile diff --git a/Dockerfile b/Dockerfile new file mode 100644 index 00000000..b7e2a045 --- /dev/null +++ b/Dockerfile @@ -0,0 +1,25 @@ +# Use the official image as a parent image +FROM python:3.9-slim + +# Set the working directory in the container +WORKDIR /app + +# Copy the requirements file into the container +COPY requirements.txt requirements.txt +COPY requirements_dev.txt requirements_dev.txt + +# Install the dependencies +RUN pip install --no-cache-dir -r requirements.txt +RUN pip install --no-cache-dir -r requirements_dev.txt + +# Copy the rest of the application code +COPY . . + +# Install the Selector package +RUN python setup.py install + +# Expose the port the app runs on +EXPOSE 8501 + +# Command to run the app +CMD ["streamlit", "run", "streamlit_app/app.py", "--server.enableXsrfProtection=false"] \ No newline at end of file From ef5c187d83116ed91e29e8bb2190c224264ba2ee Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:18:15 -0700 Subject: [PATCH 21/60] Added the configuration file for HuggingFace --- README_hf.md | 8 ++++++++ 1 file changed, 8 insertions(+) create mode 100644 README_hf.md diff --git a/README_hf.md b/README_hf.md new file mode 100644 index 00000000..ca4c1027 --- /dev/null +++ b/README_hf.md @@ -0,0 +1,8 @@ +--- +title: QC-Selector +emoji: 🐳 +colorFrom: purple +colorTo: gray +sdk: docker +app_port: 8501 +--- \ No newline at end of file From c77ab5b5d3aff7042f9bebc546f422a410750a50 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 14:19:20 -0700 Subject: [PATCH 22/60] Added streamlit in the dependencies --- requirements.txt | 1 + requirements_dev.txt | 1 + 2 files changed, 2 insertions(+) diff --git a/requirements.txt b/requirements.txt index 6ee0eaf5..a92ac05e 100644 --- a/requirements.txt +++ b/requirements.txt @@ -6,3 +6,4 @@ pytest>=7.4.0 scikit-learn>=1.0.1 scipy>=1.11.1 setuptools>=58.0.4 +streamlit>=1.34.0 diff --git a/requirements_dev.txt b/requirements_dev.txt index 1047912d..4377ee3c 100644 --- a/requirements_dev.txt +++ b/requirements_dev.txt @@ -11,3 +11,4 @@ pytest-cov>=3.0.0 scikit-learn>=1.0.1 scipy>=1.11.1 setuptools>=58.0.4 +streamlit>=1.34.0 From 4643281cdd1e82b796a4ab7119dbff4755ee6dbe Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 16:12:55 -0700 Subject: [PATCH 23/60] Added the option of heading in csv and xlsx file --- streamlit_app/pages/1_MaxMin.py | 37 +++++++++++++++++++++++---------- 1 file changed, 26 insertions(+), 11 deletions(-) diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py index 42d1cb5c..cda7fe5d 100644 --- a/streamlit_app/pages/1_MaxMin.py +++ b/streamlit_app/pages/1_MaxMin.py @@ -46,7 +46,7 @@ ) # File uploader for feature matrix or distance matrix (required) -matrix_file = st.file_uploader("Upload a feature matrix or distance matrix", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") +matrix_file = st.file_uploader("Upload a feature matrix or distance matrix (required)", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") # Clear selected indices if a new matrix file is uploaded if matrix_file is None: @@ -54,16 +54,24 @@ # Load data from matrix file if matrix_file is not None: - if matrix_file.name.endswith(".csv"): - matrix = pd.read_csv(matrix_file).values - elif matrix_file.name.endswith(".xlsx"): - matrix = pd.read_excel(matrix_file).values + header_option = None + if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): + header_option = st.checkbox("Does the file have a header?", key = "header_option") + st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") + + if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): + if header_option: + matrix = pd.read_csv(matrix_file).values + else: + matrix = pd.read_csv(matrix_file, header = None).values + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + elif matrix_file.name.endswith(".npz"): matrix = np.load(matrix_file)["arr_0"] elif matrix_file.name.endswith(".npy"): matrix = np.load(matrix_file) - st.write("Matrix uploaded successfully!") # Input for number of points to select (required) num_points = st.number_input("Number of points to select", min_value=1, step=1, key="num_points") @@ -72,12 +80,19 @@ label_file = st.file_uploader("Upload a cluster label list (optional)", type=["csv", "xlsx"], key="label_file") labels = None if label_file is not None: - if label_file.name.endswith(".csv"): - labels = pd.read_csv(label_file).values.flatten() - elif label_file.name.endswith(".xlsx"): - labels = pd.read_excel(label_file).values.flatten() + label_header_option = None + if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): + label_header_option = st.checkbox("Does the file have a header?", key = "label_header_option") + st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") + + if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): + if label_header_option: + labels = pd.read_csv(label_file).values.flatten() + else: + labels = pd.read_csv(label_file, header = None).values.flatten() + st.write("Cluster labels shape:", labels.shape) + st.write(labels) - st.write("Cluster labels uploaded successfully!") if st.button("Run MaxMin Algorithm"): # Check if the input matrix is a feature matrix or a distance matrix From 52823a2bcc8a5b78c147af3d0fae50b5b56bf373 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 17:08:29 -0700 Subject: [PATCH 24/60] Added visualization and better support for numpy array files --- streamlit_app/pages/1_MaxMin.py | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py index cda7fe5d..81afeffd 100644 --- a/streamlit_app/pages/1_MaxMin.py +++ b/streamlit_app/pages/1_MaxMin.py @@ -61,16 +61,26 @@ if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): if header_option: + # Load the matrix with header matrix = pd.read_csv(matrix_file).values else: + # Load the matrix without header matrix = pd.read_csv(matrix_file, header = None).values st.write("Matrix shape:", matrix.shape) st.write(matrix) elif matrix_file.name.endswith(".npz"): - matrix = np.load(matrix_file)["arr_0"] + matrix_data = np.load(matrix_file) + # Select the array in the .npz file + array_names = matrix_data.files + selected_array = st.selectbox("Select the array to use", array_names) + matrix = matrix_data[selected_array] + st.write("Matrix shape:", matrix.shape) + st.write(matrix) elif matrix_file.name.endswith(".npy"): matrix = np.load(matrix_file) + st.write("Matrix shape:", matrix.shape) + st.write(matrix) # Input for number of points to select (required) From 7634a97a30b64acc86c142c264d4479f1512e1f9 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 17:24:18 -0700 Subject: [PATCH 25/60] Added some error handling for MaxMin interface --- streamlit_app/pages/1_MaxMin.py | 123 ++++++++++++++++++-------------- 1 file changed, 69 insertions(+), 54 deletions(-) diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py index 81afeffd..fcd17ded 100644 --- a/streamlit_app/pages/1_MaxMin.py +++ b/streamlit_app/pages/1_MaxMin.py @@ -54,33 +54,37 @@ # Load data from matrix file if matrix_file is not None: - header_option = None - if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): - header_option = st.checkbox("Does the file have a header?", key = "header_option") - st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") - - if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): - if header_option: - # Load the matrix with header - matrix = pd.read_csv(matrix_file).values - else: - # Load the matrix without header - matrix = pd.read_csv(matrix_file, header = None).values - st.write("Matrix shape:", matrix.shape) - st.write(matrix) - - elif matrix_file.name.endswith(".npz"): - matrix_data = np.load(matrix_file) - # Select the array in the .npz file - array_names = matrix_data.files - selected_array = st.selectbox("Select the array to use", array_names) - matrix = matrix_data[selected_array] - st.write("Matrix shape:", matrix.shape) - st.write(matrix) - elif matrix_file.name.endswith(".npy"): - matrix = np.load(matrix_file) - st.write("Matrix shape:", matrix.shape) - st.write(matrix) + try: + header_option = None + if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): + header_option = st.checkbox("Does the file have a header?", key = "header_option") + st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") + + if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): + if header_option: + # Load the matrix with header + matrix = pd.read_csv(matrix_file).values + else: + # Load the matrix without header + matrix = pd.read_csv(matrix_file, header = None).values + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + + elif matrix_file.name.endswith(".npz"): + matrix_data = np.load(matrix_file) + # Select the array in the .npz file + array_names = matrix_data.files + selected_array = st.selectbox("Select the array to use", array_names) + matrix = matrix_data[selected_array] + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + elif matrix_file.name.endswith(".npy"): + matrix = np.load(matrix_file) + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + except Exception as e: + st.error(f'An error occurred while loading matrix file: {e}') + matrix = None # Input for number of points to select (required) @@ -90,36 +94,47 @@ label_file = st.file_uploader("Upload a cluster label list (optional)", type=["csv", "xlsx"], key="label_file") labels = None if label_file is not None: - label_header_option = None - if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): - label_header_option = st.checkbox("Does the file have a header?", key = "label_header_option") - st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") - - if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): - if label_header_option: - labels = pd.read_csv(label_file).values.flatten() - else: - labels = pd.read_csv(label_file, header = None).values.flatten() - st.write("Cluster labels shape:", labels.shape) - st.write(labels) + try: + label_header_option = None + if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): + label_header_option = st.checkbox("Does the file have a header?", + key = "label_header_option") + st.warning( + "⚠️ Warning: This will affect the final output if not specified correctly.") + + if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): + if label_header_option: + labels = pd.read_csv(label_file).values.flatten() + else: + labels = pd.read_csv(label_file, header = None).values.flatten() + st.write("Cluster labels shape:", labels.shape) + st.write(labels) + except Exception as e: + st.error(f'An error occurred while loading cluster label file: {e}') + labels = None if st.button("Run MaxMin Algorithm"): - # Check if the input matrix is a feature matrix or a distance matrix - if matrix.shape[0] == matrix.shape[1]: - # Distance matrix - selector = MaxMin() - selected_ids = selector.select(matrix, size=num_points, labels=labels) - else: - # Feature matrix - selector = MaxMin(lambda x: pairwise_distances(x, metric="euclidean")) - selected_ids = selector.select(matrix, size=num_points, labels=labels) - - # Convert selected indices to a list of integers - selected_ids = [int(i) for i in selected_ids] - - # Save selected indices to session state - st.session_state['selected_ids'] = selected_ids + try: + # Check if the input matrix is a feature matrix or a distance matrix + if matrix.shape[0] == matrix.shape[1]: + # Distance matrix + selector = MaxMin() + selected_ids = selector.select(matrix, size = num_points, labels = labels) + else: + # Feature matrix + selector = MaxMin(lambda x: pairwise_distances(x, metric = "euclidean")) + selected_ids = selector.select(matrix, size = num_points, labels = labels) + + # Convert selected indices to a list of integers + selected_ids = [int(i) for i in selected_ids] + + # Save selected indices to session state + st.session_state['selected_ids'] = selected_ids + except ValueError as ve: + st.error(f"An error occurred while running the MaxMin algorithm: {ve}") + except Exception as e: + st.error(f"An error occurred while running the MaxMin algorithm: {e}") # Check if the selected indices are stored in the session state if 'selected_ids' in st.session_state and matrix_file is not None: From 2e0c79a76cd89ec2fe86302e6cb649c3d438ab63 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 17:33:32 -0700 Subject: [PATCH 26/60] Use git-lfs to track xlsx files --- .gitattributes | 1 + 1 file changed, 1 insertion(+) create mode 100644 .gitattributes diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 00000000..ca21a586 --- /dev/null +++ b/.gitattributes @@ -0,0 +1 @@ +*.xlsx filter=lfs diff=lfs merge=lfs -text From 9c5b04c183905f8c4c7543178f2c059b2efd414a Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 19:08:28 -0700 Subject: [PATCH 27/60] Remove binary files before deployment --- .github/workflows/interface_auto.yml | 25 ++++++++++++++++--------- 1 file changed, 16 insertions(+), 9 deletions(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 3a58edbe..f3b34c62 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -1,10 +1,10 @@ name: Deployment on DockerHub and Hugging Face -# Trigger the workflow on push events to the 'deployment' branch +# Trigger the workflow on push events to the 'uncleaned-branch' branch on: push: branches: - - deployment + - uncleaned-branch jobs: build-and-deploy: @@ -25,30 +25,37 @@ jobs: git lfs install git lfs pull - # Step 3: Set up Python environment with version 3.9 + # Step 3: Remove binary files from git history + - name: Remove binary files from git history + run: | + git filter-branch --force --index-filter \ + "git rm --cached --ignore-unmatch DiverseSelector/test/test2/BBB_SECFP6_1024.xlsx DiverseSelector/test/test2/BBB_SECFP6_2048.xlsx" \ + --prune-empty --tag-name-filter cat -- --all + + # Step 4: Set up Python environment with version 3.9 - name: Set up Python uses: actions/setup-python@v2 with: python-version: 3.9 - # Step 4: Install the required dependencies + # Step 5: Install the required dependencies - name: Install dependencies run: | pip install -r requirements.txt pip install -r requirements_dev.txt - # Step 5: Build the Docker image to Docker Hub + # Step 6: Build the Docker image to Docker Hub - name: Build Docker image run: | docker build . -t jackyzzz076/selector-deployment:latest - # Step 6: Push the Docker image to Docker Hub + # Step 7: Push the Docker image to Docker Hub - name: Push Docker image run: | docker login -u jackyzzz076 -p ${{ secrets.DOCKERHUB_TOKEN }} docker push jackyzzz076/selector-deployment:latest - # Step 7: Replace the README.md file for Hugging Face + # Step 8: Replace the README.md file for Hugging Face - name: Replace README for Hugging Face run: | mv README_hf.md README.md @@ -57,9 +64,9 @@ jobs: git add README.md git commit -m "Replace README.md with README_hf.md for Hugging Face" - # Step 8: Push the app to Hugging Face + # Step 9: Push the app to Hugging Face - name: Push to Hugging Face env: HF_TOKEN: ${{ secrets.HF_TOKEN }} run: | - git push https://JackyZzZzZ:$HF_TOKEN@huggingface.co/spaces/JackyZzZzZ/selector deployment:main --force \ No newline at end of file + git push https://JackyZzZzZ:$HF_TOKEN@huggingface.co/spaces/JackyZzZzZ/selector uncleaned-branch:main --force \ No newline at end of file From 65bf7bdf6e4d3b9edb52dba2abdd5275868afd3c Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 20:55:44 -0700 Subject: [PATCH 28/60] Removed gitattributes file --- .gitattributes | 1 - 1 file changed, 1 deletion(-) delete mode 100644 .gitattributes diff --git a/.gitattributes b/.gitattributes deleted file mode 100644 index ca21a586..00000000 --- a/.gitattributes +++ /dev/null @@ -1 +0,0 @@ -*.xlsx filter=lfs diff=lfs merge=lfs -text From c681970404d261c234c243ba3a69525b5ce310ba Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 21:50:39 -0700 Subject: [PATCH 29/60] Added some info about the org --- streamlit_app/app.py | 25 +++++++++++++++++++++---- 1 file changed, 21 insertions(+), 4 deletions(-) diff --git a/streamlit_app/app.py b/streamlit_app/app.py index c69e84ce..119e2a79 100644 --- a/streamlit_app/app.py +++ b/streamlit_app/app.py @@ -20,11 +20,10 @@ st.sidebar.success("Select an algorithm to get started.") +st.info("👈 Select an algorithm from the sidebar to see some examples of what QC-Selector can do!") + st.markdown( """ - **👈 Select an algorithm from the sidebar** to see some examples - of what QC-Selector can do! - [selector](https://github.com/theochem/Selector) is a free, open-source, and cross-platform Python library designed to help you effortlessly identify the most diverse subset of molecules from your dataset. @@ -57,4 +56,22 @@ 4. Export: Explore the diverse subset and export the results for further analysis and integration into your projects. """ -) \ No newline at end of file +) + +st.sidebar.title("About QC-Devs") + +st.sidebar.info("QC-Devs develops various free, open-source, and cross-platform libraries for scientific computing, especially theoretical and computational chemistry. Our goal is to make programming accessible to chemists and promote precepts of sustainable software development. For further information and inquiries please contact us at qcdevs@gmail.com.") + +# Add icons to the sidebar +st.sidebar.markdown( + """ + + + """, + unsafe_allow_html=True +) From 1fd5f993b8861fa15f2a95d1434afeed9776af13 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Sun, 16 Jun 2024 21:51:48 -0700 Subject: [PATCH 30/60] Added some background color --- streamlit_app/pages/1_MaxMin.py | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py index fcd17ded..4be063ad 100644 --- a/streamlit_app/pages/1_MaxMin.py +++ b/streamlit_app/pages/1_MaxMin.py @@ -20,8 +20,10 @@ ) st.title("Brute Strength - MaxMin") + st.sidebar.header("Brute Strength - MaxMin") -st.sidebar.markdown( + +st.sidebar.info( """ MaxMin is possibly the most widely used method for dissimilarity-based compound selection. When presented with a dataset of samples, the @@ -36,15 +38,16 @@ In the current implementation, this method requires or computes the full pairwise-distance matrix, so it is not recommended for large datasets. - - References - ---------- - [1] Ashton, Mark, et al., Identification of diverse database subsets using - property‐based and fragment‐based molecular descriptions, Quantitative - Structure‐Activity Relationships 21.6 (2002): 598-604. """ ) +st.sidebar.title("References") + +st.sidebar.info("[1] Ashton, Mark, et al., Identification of diverse database subsets using " + "property‐based and fragment‐based molecular descriptions, " + "Quantitative Structure‐Activity Relationships 21.6 (2002): 598-604.") + + # File uploader for feature matrix or distance matrix (required) matrix_file = st.file_uploader("Upload a feature matrix or distance matrix (required)", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") From b3e775407461a05047d4a219015448500a5cabfa Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 15:38:23 -0700 Subject: [PATCH 31/60] Modified the branch that triggers Github Actions --- .github/workflows/interface_auto.yml | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index f3b34c62..ab276a9d 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -1,10 +1,15 @@ name: Deployment on DockerHub and Hugging Face -# Trigger the workflow on push events to the 'uncleaned-branch' branch +# Trigger the workflow on push and pull request events to the 'main' or 'master' branch on: push: branches: - - uncleaned-branch + - "master" + - "main" + pull_request: + branches: + - "master" + - "main" jobs: build-and-deploy: From c98835d8e657bfdd983031b4170a52d47285c888 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 15:41:42 -0700 Subject: [PATCH 32/60] Use the latest checkout version --- .github/workflows/interface_auto.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index ab276a9d..1b2063f6 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -19,7 +19,7 @@ jobs: steps: # Step 1: Check out the latest code from the repository - name: Checkout code - uses: actions/checkout@v3 + uses: actions/checkout@v4 with: fetch-depth: 0 lfs: true From 61d3c120948fec37f57ed3bb31500031cdb1f2d7 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 15:45:24 -0700 Subject: [PATCH 33/60] Use the latest release of setup-python and python version --- .github/workflows/interface_auto.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 1b2063f6..3e61ff57 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -39,9 +39,9 @@ jobs: # Step 4: Set up Python environment with version 3.9 - name: Set up Python - uses: actions/setup-python@v2 + uses: actions/setup-python@v5 with: - python-version: 3.9 + python-version: 3.11 # Step 5: Install the required dependencies - name: Install dependencies From c672e5ba8c5d27b89dab324d894c83a1ad78d9e7 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 15:47:14 -0700 Subject: [PATCH 34/60] Removed unused dependencies and added an empty line --- .github/workflows/interface_auto.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 3e61ff57..85f6b432 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -47,7 +47,6 @@ jobs: - name: Install dependencies run: | pip install -r requirements.txt - pip install -r requirements_dev.txt # Step 6: Build the Docker image to Docker Hub - name: Build Docker image @@ -74,4 +73,4 @@ jobs: env: HF_TOKEN: ${{ secrets.HF_TOKEN }} run: | - git push https://JackyZzZzZ:$HF_TOKEN@huggingface.co/spaces/JackyZzZzZ/selector uncleaned-branch:main --force \ No newline at end of file + git push https://JackyZzZzZ:$HF_TOKEN@huggingface.co/spaces/JackyZzZzZ/selector uncleaned-branch:main --force From d9a8afbd797eeeb83919c661d65991e411711fce Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 15:48:09 -0700 Subject: [PATCH 35/60] Updated python version and added an empty line --- Dockerfile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Dockerfile b/Dockerfile index b7e2a045..fbc1dc2d 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,5 +1,5 @@ # Use the official image as a parent image -FROM python:3.9-slim +FROM python:3.11-slim # Set the working directory in the container WORKDIR /app @@ -22,4 +22,4 @@ RUN python setup.py install EXPOSE 8501 # Command to run the app -CMD ["streamlit", "run", "streamlit_app/app.py", "--server.enableXsrfProtection=false"] \ No newline at end of file +CMD ["streamlit", "run", "streamlit_app/app.py", "--server.enableXsrfProtection=false"] From 94bb529b3a7dc999a6e077cb2e48a01f64116987 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 15:51:49 -0700 Subject: [PATCH 36/60] Removed streamlit from package dependencies --- requirements.txt | 1 - requirements_dev.txt | 1 - 2 files changed, 2 deletions(-) diff --git a/requirements.txt b/requirements.txt index 366c3181..da72634a 100644 --- a/requirements.txt +++ b/requirements.txt @@ -6,4 +6,3 @@ pytest>=6.2.5 scikit-learn>=1.0.1 scipy==1.11.1 setuptools>=58.0.4 -streamlit>=1.34.0 diff --git a/requirements_dev.txt b/requirements_dev.txt index 023146a4..e9b8f630 100644 --- a/requirements_dev.txt +++ b/requirements_dev.txt @@ -12,4 +12,3 @@ pytest-cov>=3.0.0 scikit-learn>=1.0.1 scipy==1.11.1 setuptools>=58.0.4 -streamlit>=1.34.0 From 7be242d784bc734a1b0ece25e71c6fc9bf130fe0 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 15:53:40 -0700 Subject: [PATCH 37/60] Added license for streamlit interfaces --- streamlit_app/app.py | 22 ++++++++++++++++++++++ streamlit_app/pages/1_MaxMin.py | 22 ++++++++++++++++++++++ 2 files changed, 44 insertions(+) diff --git a/streamlit_app/app.py b/streamlit_app/app.py index 119e2a79..f4fbae4e 100644 --- a/streamlit_app/app.py +++ b/streamlit_app/app.py @@ -1,3 +1,25 @@ +# The Selector library provides a set of tools for selecting a +# subset of the dataset and computing diversity. +# +# Copyright (C) 2023 The QC-Devs Community +# +# This file is part of Selector. +# +# Selector is free software; you can redistribute it and/or +# modify it under the terms of the GNU General Public License +# as published by the Free Software Foundation; either version 3 +# of the License, or (at your option) any later version. +# +# Selector is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program; if not, see +# +# -- + import streamlit as st import os diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py index 4be063ad..e6a02665 100644 --- a/streamlit_app/pages/1_MaxMin.py +++ b/streamlit_app/pages/1_MaxMin.py @@ -1,3 +1,25 @@ +# The Selector library provides a set of tools for selecting a +# subset of the dataset and computing diversity. +# +# Copyright (C) 2023 The QC-Devs Community +# +# This file is part of Selector. +# +# Selector is free software; you can redistribute it and/or +# modify it under the terms of the GNU General Public License +# as published by the Free Software Foundation; either version 3 +# of the License, or (at your option) any later version. +# +# Selector is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program; if not, see +# +# -- + import streamlit as st import numpy as np import pandas as pd From 75ff7075d227f3749c36d3f4553cf6259847fc7c Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 15:56:05 -0700 Subject: [PATCH 38/60] Modified the name for the package --- streamlit_app/app.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/streamlit_app/app.py b/streamlit_app/app.py index f4fbae4e..dc830c93 100644 --- a/streamlit_app/app.py +++ b/streamlit_app/app.py @@ -51,7 +51,7 @@ from your dataset. Please use the following citation in any publication using selector library: - **“QC-Selector: A Generic Python Package for Subset Selection”**, Fanwang Meng, Alireza Tehrani, + **“Selector: A Generic Python Package for Subset Selection”**, Fanwang Meng, Alireza Tehrani, Valerii Chuiko, Abigail Broscius, Abdul, Hassan, Maximilian van Zyl, Marco Martínez González, Yang, Ramón Alain Miranda-Quintana, Paul W. Ayers, and Farnaz Heidar-Zadeh” From a82282f63cb3600433729e118baf860000869494 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 15:56:42 -0700 Subject: [PATCH 39/60] Modified the name for the file --- streamlit_app/pages/page_maxmin.py | 188 +++++++++++++++++++++++++++++ 1 file changed, 188 insertions(+) create mode 100644 streamlit_app/pages/page_maxmin.py diff --git a/streamlit_app/pages/page_maxmin.py b/streamlit_app/pages/page_maxmin.py new file mode 100644 index 00000000..e6a02665 --- /dev/null +++ b/streamlit_app/pages/page_maxmin.py @@ -0,0 +1,188 @@ +# The Selector library provides a set of tools for selecting a +# subset of the dataset and computing diversity. +# +# Copyright (C) 2023 The QC-Devs Community +# +# This file is part of Selector. +# +# Selector is free software; you can redistribute it and/or +# modify it under the terms of the GNU General Public License +# as published by the Free Software Foundation; either version 3 +# of the License, or (at your option) any later version. +# +# Selector is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program; if not, see +# +# -- + +import streamlit as st +import numpy as np +import pandas as pd +import json +import os + +from sklearn.metrics import pairwise_distances +from selector.methods.distance import MaxMin + +# Get the current directory path +current_dir = os.path.dirname(os.path.abspath(__file__)) + +# Construct the path to the assets directory +assets_dir = os.path.join(current_dir, "..", "assets") + +# Set page configuration +st.set_page_config( + page_title="MaxMin", + page_icon=os.path.join(assets_dir, "QC-Devs.png") +) + +st.title("Brute Strength - MaxMin") + +st.sidebar.header("Brute Strength - MaxMin") + +st.sidebar.info( + """ + MaxMin is possibly the most widely used method for dissimilarity-based + compound selection. When presented with a dataset of samples, the + initial point is chosen as the dataset's medoid center. Next, the second + point is chosen to be that which is furthest from this initial point. + Subsequently, all following points are selected via the following + logic: + + 1. Find the minimum distance from every point to the already-selected ones. + 2. Select the point which has the maximum distance among those calculated + in the previous step. + + In the current implementation, this method requires or computes the full pairwise-distance + matrix, so it is not recommended for large datasets. + """ +) + +st.sidebar.title("References") + +st.sidebar.info("[1] Ashton, Mark, et al., Identification of diverse database subsets using " + "property‐based and fragment‐based molecular descriptions, " + "Quantitative Structure‐Activity Relationships 21.6 (2002): 598-604.") + + +# File uploader for feature matrix or distance matrix (required) +matrix_file = st.file_uploader("Upload a feature matrix or distance matrix (required)", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") + +# Clear selected indices if a new matrix file is uploaded +if matrix_file is None: + st.session_state.pop("selected_ids", None) + +# Load data from matrix file +if matrix_file is not None: + try: + header_option = None + if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): + header_option = st.checkbox("Does the file have a header?", key = "header_option") + st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") + + if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): + if header_option: + # Load the matrix with header + matrix = pd.read_csv(matrix_file).values + else: + # Load the matrix without header + matrix = pd.read_csv(matrix_file, header = None).values + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + + elif matrix_file.name.endswith(".npz"): + matrix_data = np.load(matrix_file) + # Select the array in the .npz file + array_names = matrix_data.files + selected_array = st.selectbox("Select the array to use", array_names) + matrix = matrix_data[selected_array] + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + elif matrix_file.name.endswith(".npy"): + matrix = np.load(matrix_file) + st.write("Matrix shape:", matrix.shape) + st.write(matrix) + except Exception as e: + st.error(f'An error occurred while loading matrix file: {e}') + matrix = None + + + # Input for number of points to select (required) + num_points = st.number_input("Number of points to select", min_value=1, step=1, key="num_points") + + # Input for cluster label list (optional) + label_file = st.file_uploader("Upload a cluster label list (optional)", type=["csv", "xlsx"], key="label_file") + labels = None + if label_file is not None: + try: + label_header_option = None + if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): + label_header_option = st.checkbox("Does the file have a header?", + key = "label_header_option") + st.warning( + "⚠️ Warning: This will affect the final output if not specified correctly.") + + if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): + if label_header_option: + labels = pd.read_csv(label_file).values.flatten() + else: + labels = pd.read_csv(label_file, header = None).values.flatten() + st.write("Cluster labels shape:", labels.shape) + st.write(labels) + except Exception as e: + st.error(f'An error occurred while loading cluster label file: {e}') + labels = None + + + if st.button("Run MaxMin Algorithm"): + try: + # Check if the input matrix is a feature matrix or a distance matrix + if matrix.shape[0] == matrix.shape[1]: + # Distance matrix + selector = MaxMin() + selected_ids = selector.select(matrix, size = num_points, labels = labels) + else: + # Feature matrix + selector = MaxMin(lambda x: pairwise_distances(x, metric = "euclidean")) + selected_ids = selector.select(matrix, size = num_points, labels = labels) + + # Convert selected indices to a list of integers + selected_ids = [int(i) for i in selected_ids] + + # Save selected indices to session state + st.session_state['selected_ids'] = selected_ids + except ValueError as ve: + st.error(f"An error occurred while running the MaxMin algorithm: {ve}") + except Exception as e: + st.error(f"An error occurred while running the MaxMin algorithm: {e}") + +# Check if the selected indices are stored in the session state +if 'selected_ids' in st.session_state and matrix_file is not None: + selected_ids = st.session_state['selected_ids'] + st.write("Selected indices:", selected_ids) + + # export format + export_format = st.selectbox("Select export format", ["CSV", "JSON"], key="export_format") + + if export_format == "CSV": + csv_data = pd.DataFrame(selected_ids, columns = ["Selected Indices"]) + csv = csv_data.to_csv(index = False).encode('utf-8') + st.download_button( + label = "Download as CSV", + data = csv, + file_name = 'selected_indices.csv', + mime = 'text/csv', + ) + elif export_format == "JSON": + json_data = json.dumps({"Selected Indices": selected_ids}) + st.download_button( + label = "Download as JSON", + data = json_data, + file_name = 'selected_indices.json', + mime = 'application/json', + ) \ No newline at end of file From a0b58473aa9266b4ca8b4af738d570c2926da211 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 15:57:08 -0700 Subject: [PATCH 40/60] Modified the name for the file --- streamlit_app/pages/1_MaxMin.py | 188 -------------------------------- 1 file changed, 188 deletions(-) delete mode 100644 streamlit_app/pages/1_MaxMin.py diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py deleted file mode 100644 index e6a02665..00000000 --- a/streamlit_app/pages/1_MaxMin.py +++ /dev/null @@ -1,188 +0,0 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. -# -# Copyright (C) 2023 The QC-Devs Community -# -# This file is part of Selector. -# -# Selector is free software; you can redistribute it and/or -# modify it under the terms of the GNU General Public License -# as published by the Free Software Foundation; either version 3 -# of the License, or (at your option) any later version. -# -# Selector is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program; if not, see -# -# -- - -import streamlit as st -import numpy as np -import pandas as pd -import json -import os - -from sklearn.metrics import pairwise_distances -from selector.methods.distance import MaxMin - -# Get the current directory path -current_dir = os.path.dirname(os.path.abspath(__file__)) - -# Construct the path to the assets directory -assets_dir = os.path.join(current_dir, "..", "assets") - -# Set page configuration -st.set_page_config( - page_title="MaxMin", - page_icon=os.path.join(assets_dir, "QC-Devs.png") -) - -st.title("Brute Strength - MaxMin") - -st.sidebar.header("Brute Strength - MaxMin") - -st.sidebar.info( - """ - MaxMin is possibly the most widely used method for dissimilarity-based - compound selection. When presented with a dataset of samples, the - initial point is chosen as the dataset's medoid center. Next, the second - point is chosen to be that which is furthest from this initial point. - Subsequently, all following points are selected via the following - logic: - - 1. Find the minimum distance from every point to the already-selected ones. - 2. Select the point which has the maximum distance among those calculated - in the previous step. - - In the current implementation, this method requires or computes the full pairwise-distance - matrix, so it is not recommended for large datasets. - """ -) - -st.sidebar.title("References") - -st.sidebar.info("[1] Ashton, Mark, et al., Identification of diverse database subsets using " - "property‐based and fragment‐based molecular descriptions, " - "Quantitative Structure‐Activity Relationships 21.6 (2002): 598-604.") - - -# File uploader for feature matrix or distance matrix (required) -matrix_file = st.file_uploader("Upload a feature matrix or distance matrix (required)", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") - -# Clear selected indices if a new matrix file is uploaded -if matrix_file is None: - st.session_state.pop("selected_ids", None) - -# Load data from matrix file -if matrix_file is not None: - try: - header_option = None - if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): - header_option = st.checkbox("Does the file have a header?", key = "header_option") - st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") - - if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): - if header_option: - # Load the matrix with header - matrix = pd.read_csv(matrix_file).values - else: - # Load the matrix without header - matrix = pd.read_csv(matrix_file, header = None).values - st.write("Matrix shape:", matrix.shape) - st.write(matrix) - - elif matrix_file.name.endswith(".npz"): - matrix_data = np.load(matrix_file) - # Select the array in the .npz file - array_names = matrix_data.files - selected_array = st.selectbox("Select the array to use", array_names) - matrix = matrix_data[selected_array] - st.write("Matrix shape:", matrix.shape) - st.write(matrix) - elif matrix_file.name.endswith(".npy"): - matrix = np.load(matrix_file) - st.write("Matrix shape:", matrix.shape) - st.write(matrix) - except Exception as e: - st.error(f'An error occurred while loading matrix file: {e}') - matrix = None - - - # Input for number of points to select (required) - num_points = st.number_input("Number of points to select", min_value=1, step=1, key="num_points") - - # Input for cluster label list (optional) - label_file = st.file_uploader("Upload a cluster label list (optional)", type=["csv", "xlsx"], key="label_file") - labels = None - if label_file is not None: - try: - label_header_option = None - if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): - label_header_option = st.checkbox("Does the file have a header?", - key = "label_header_option") - st.warning( - "⚠️ Warning: This will affect the final output if not specified correctly.") - - if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): - if label_header_option: - labels = pd.read_csv(label_file).values.flatten() - else: - labels = pd.read_csv(label_file, header = None).values.flatten() - st.write("Cluster labels shape:", labels.shape) - st.write(labels) - except Exception as e: - st.error(f'An error occurred while loading cluster label file: {e}') - labels = None - - - if st.button("Run MaxMin Algorithm"): - try: - # Check if the input matrix is a feature matrix or a distance matrix - if matrix.shape[0] == matrix.shape[1]: - # Distance matrix - selector = MaxMin() - selected_ids = selector.select(matrix, size = num_points, labels = labels) - else: - # Feature matrix - selector = MaxMin(lambda x: pairwise_distances(x, metric = "euclidean")) - selected_ids = selector.select(matrix, size = num_points, labels = labels) - - # Convert selected indices to a list of integers - selected_ids = [int(i) for i in selected_ids] - - # Save selected indices to session state - st.session_state['selected_ids'] = selected_ids - except ValueError as ve: - st.error(f"An error occurred while running the MaxMin algorithm: {ve}") - except Exception as e: - st.error(f"An error occurred while running the MaxMin algorithm: {e}") - -# Check if the selected indices are stored in the session state -if 'selected_ids' in st.session_state and matrix_file is not None: - selected_ids = st.session_state['selected_ids'] - st.write("Selected indices:", selected_ids) - - # export format - export_format = st.selectbox("Select export format", ["CSV", "JSON"], key="export_format") - - if export_format == "CSV": - csv_data = pd.DataFrame(selected_ids, columns = ["Selected Indices"]) - csv = csv_data.to_csv(index = False).encode('utf-8') - st.download_button( - label = "Download as CSV", - data = csv, - file_name = 'selected_indices.csv', - mime = 'text/csv', - ) - elif export_format == "JSON": - json_data = json.dumps({"Selected Indices": selected_ids}) - st.download_button( - label = "Download as JSON", - data = json_data, - file_name = 'selected_indices.json', - mime = 'application/json', - ) \ No newline at end of file From e6712013f2fa2fa63aa8d3020365fe2ac3f12e9c Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 16:01:18 -0700 Subject: [PATCH 41/60] Removed symbolic text --- streamlit_app/pages/page_maxmin.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/streamlit_app/pages/page_maxmin.py b/streamlit_app/pages/page_maxmin.py index e6a02665..7b6af8d0 100644 --- a/streamlit_app/pages/page_maxmin.py +++ b/streamlit_app/pages/page_maxmin.py @@ -76,14 +76,13 @@ # Clear selected indices if a new matrix file is uploaded if matrix_file is None: st.session_state.pop("selected_ids", None) - # Load data from matrix file -if matrix_file is not None: +else: try: header_option = None if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): header_option = st.checkbox("Does the file have a header?", key = "header_option") - st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") + st.warning("Warning: This will affect the final output if not specified correctly.") if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): if header_option: From 1314ba87d3ebb25b504b5c85d0aa9473f6e6f4c0 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Wed, 19 Jun 2024 16:16:52 -0700 Subject: [PATCH 42/60] Fixed some code convention --- streamlit_app/pages/page_maxmin.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/streamlit_app/pages/page_maxmin.py b/streamlit_app/pages/page_maxmin.py index 7b6af8d0..61f50a4f 100644 --- a/streamlit_app/pages/page_maxmin.py +++ b/streamlit_app/pages/page_maxmin.py @@ -117,7 +117,7 @@ # Input for cluster label list (optional) label_file = st.file_uploader("Upload a cluster label list (optional)", type=["csv", "xlsx"], key="label_file") labels = None - if label_file is not None: + if label_file: try: label_header_option = None if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): @@ -177,11 +177,11 @@ file_name = 'selected_indices.csv', mime = 'text/csv', ) - elif export_format == "JSON": + else: json_data = json.dumps({"Selected Indices": selected_ids}) st.download_button( label = "Download as JSON", data = json_data, file_name = 'selected_indices.json', mime = 'application/json', - ) \ No newline at end of file + ) From 77507f0cc55fa5a3c4c814fc083ac8c11645b662 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Thu, 20 Jun 2024 14:51:57 -0700 Subject: [PATCH 43/60] Changed strategy to setup --- Dockerfile | 19 ++++++++++++++----- 1 file changed, 14 insertions(+), 5 deletions(-) diff --git a/Dockerfile b/Dockerfile index fbc1dc2d..b8567508 100644 --- a/Dockerfile +++ b/Dockerfile @@ -4,19 +4,28 @@ FROM python:3.11-slim # Set the working directory in the container WORKDIR /app +# Install system dependencies required for building packages +RUN apt-get update && \ + apt-get install -y build-essential && \ + apt-get clean + # Copy the requirements file into the container COPY requirements.txt requirements.txt COPY requirements_dev.txt requirements_dev.txt -# Install the dependencies -RUN pip install --no-cache-dir -r requirements.txt -RUN pip install --no-cache-dir -r requirements_dev.txt +# Upgrade pip, setuptools, and wheel +RUN pip install --upgrade pip setuptools wheel + +# Install the dependencies using --use-pep517 +RUN pip install --use-pep517 --no-cache-dir -r requirements.txt +RUN pip install --use-pep517 --no-cache-dir -r requirements_dev.txt +RUN pip install --use-pep517 --no-cache-dir streamlit # Copy the rest of the application code COPY . . -# Install the Selector package -RUN python setup.py install +# Install the Selector package using PEP 517 standards-based tools +RUN pip install --use-pep517 . # Expose the port the app runs on EXPOSE 8501 From ed6feb4195c22ebea26a2431a3c187f3fc6c427e Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Thu, 20 Jun 2024 14:52:20 -0700 Subject: [PATCH 44/60] Remove streamlit from package dependencies --- requirements.txt | 1 - requirements_dev.txt | 1 - 2 files changed, 2 deletions(-) diff --git a/requirements.txt b/requirements.txt index a92ac05e..6ee0eaf5 100644 --- a/requirements.txt +++ b/requirements.txt @@ -6,4 +6,3 @@ pytest>=7.4.0 scikit-learn>=1.0.1 scipy>=1.11.1 setuptools>=58.0.4 -streamlit>=1.34.0 diff --git a/requirements_dev.txt b/requirements_dev.txt index 4377ee3c..1047912d 100644 --- a/requirements_dev.txt +++ b/requirements_dev.txt @@ -11,4 +11,3 @@ pytest-cov>=3.0.0 scikit-learn>=1.0.1 scipy>=1.11.1 setuptools>=58.0.4 -streamlit>=1.34.0 From 14e751d7a1646cbc1277525650543f05c2868f49 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Thu, 20 Jun 2024 14:52:58 -0700 Subject: [PATCH 45/60] Delete the origin MaxMin file --- streamlit_app/pages/1_MaxMin.py | 166 -------------------------------- 1 file changed, 166 deletions(-) delete mode 100644 streamlit_app/pages/1_MaxMin.py diff --git a/streamlit_app/pages/1_MaxMin.py b/streamlit_app/pages/1_MaxMin.py deleted file mode 100644 index 4be063ad..00000000 --- a/streamlit_app/pages/1_MaxMin.py +++ /dev/null @@ -1,166 +0,0 @@ -import streamlit as st -import numpy as np -import pandas as pd -import json -import os - -from sklearn.metrics import pairwise_distances -from selector.methods.distance import MaxMin - -# Get the current directory path -current_dir = os.path.dirname(os.path.abspath(__file__)) - -# Construct the path to the assets directory -assets_dir = os.path.join(current_dir, "..", "assets") - -# Set page configuration -st.set_page_config( - page_title="MaxMin", - page_icon=os.path.join(assets_dir, "QC-Devs.png") -) - -st.title("Brute Strength - MaxMin") - -st.sidebar.header("Brute Strength - MaxMin") - -st.sidebar.info( - """ - MaxMin is possibly the most widely used method for dissimilarity-based - compound selection. When presented with a dataset of samples, the - initial point is chosen as the dataset's medoid center. Next, the second - point is chosen to be that which is furthest from this initial point. - Subsequently, all following points are selected via the following - logic: - - 1. Find the minimum distance from every point to the already-selected ones. - 2. Select the point which has the maximum distance among those calculated - in the previous step. - - In the current implementation, this method requires or computes the full pairwise-distance - matrix, so it is not recommended for large datasets. - """ -) - -st.sidebar.title("References") - -st.sidebar.info("[1] Ashton, Mark, et al., Identification of diverse database subsets using " - "property‐based and fragment‐based molecular descriptions, " - "Quantitative Structure‐Activity Relationships 21.6 (2002): 598-604.") - - -# File uploader for feature matrix or distance matrix (required) -matrix_file = st.file_uploader("Upload a feature matrix or distance matrix (required)", type=["csv", "xlsx", "npz", "npy"], key="matrix_file") - -# Clear selected indices if a new matrix file is uploaded -if matrix_file is None: - st.session_state.pop("selected_ids", None) - -# Load data from matrix file -if matrix_file is not None: - try: - header_option = None - if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): - header_option = st.checkbox("Does the file have a header?", key = "header_option") - st.warning("⚠️ Warning: This will affect the final output if not specified correctly.") - - if matrix_file.name.endswith(".csv") or matrix_file.name.endswith(".xlsx"): - if header_option: - # Load the matrix with header - matrix = pd.read_csv(matrix_file).values - else: - # Load the matrix without header - matrix = pd.read_csv(matrix_file, header = None).values - st.write("Matrix shape:", matrix.shape) - st.write(matrix) - - elif matrix_file.name.endswith(".npz"): - matrix_data = np.load(matrix_file) - # Select the array in the .npz file - array_names = matrix_data.files - selected_array = st.selectbox("Select the array to use", array_names) - matrix = matrix_data[selected_array] - st.write("Matrix shape:", matrix.shape) - st.write(matrix) - elif matrix_file.name.endswith(".npy"): - matrix = np.load(matrix_file) - st.write("Matrix shape:", matrix.shape) - st.write(matrix) - except Exception as e: - st.error(f'An error occurred while loading matrix file: {e}') - matrix = None - - - # Input for number of points to select (required) - num_points = st.number_input("Number of points to select", min_value=1, step=1, key="num_points") - - # Input for cluster label list (optional) - label_file = st.file_uploader("Upload a cluster label list (optional)", type=["csv", "xlsx"], key="label_file") - labels = None - if label_file is not None: - try: - label_header_option = None - if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): - label_header_option = st.checkbox("Does the file have a header?", - key = "label_header_option") - st.warning( - "⚠️ Warning: This will affect the final output if not specified correctly.") - - if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): - if label_header_option: - labels = pd.read_csv(label_file).values.flatten() - else: - labels = pd.read_csv(label_file, header = None).values.flatten() - st.write("Cluster labels shape:", labels.shape) - st.write(labels) - except Exception as e: - st.error(f'An error occurred while loading cluster label file: {e}') - labels = None - - - if st.button("Run MaxMin Algorithm"): - try: - # Check if the input matrix is a feature matrix or a distance matrix - if matrix.shape[0] == matrix.shape[1]: - # Distance matrix - selector = MaxMin() - selected_ids = selector.select(matrix, size = num_points, labels = labels) - else: - # Feature matrix - selector = MaxMin(lambda x: pairwise_distances(x, metric = "euclidean")) - selected_ids = selector.select(matrix, size = num_points, labels = labels) - - # Convert selected indices to a list of integers - selected_ids = [int(i) for i in selected_ids] - - # Save selected indices to session state - st.session_state['selected_ids'] = selected_ids - except ValueError as ve: - st.error(f"An error occurred while running the MaxMin algorithm: {ve}") - except Exception as e: - st.error(f"An error occurred while running the MaxMin algorithm: {e}") - -# Check if the selected indices are stored in the session state -if 'selected_ids' in st.session_state and matrix_file is not None: - selected_ids = st.session_state['selected_ids'] - st.write("Selected indices:", selected_ids) - - # export format - export_format = st.selectbox("Select export format", ["CSV", "JSON"], key="export_format") - - if export_format == "CSV": - csv_data = pd.DataFrame(selected_ids, columns = ["Selected Indices"]) - csv = csv_data.to_csv(index = False).encode('utf-8') - st.download_button( - label = "Download as CSV", - data = csv, - file_name = 'selected_indices.csv', - mime = 'text/csv', - ) - elif export_format == "JSON": - json_data = json.dumps({"Selected Indices": selected_ids}) - st.download_button( - label = "Download as JSON", - data = json_data, - file_name = 'selected_indices.json', - mime = 'application/json', - ) \ No newline at end of file From 8149b8286d1c1c3e1c80f65ea0fcdb31933fcb52 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Thu, 20 Jun 2024 14:53:21 -0700 Subject: [PATCH 46/60] Remove symbolic text --- streamlit_app/pages/page_maxmin.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/streamlit_app/pages/page_maxmin.py b/streamlit_app/pages/page_maxmin.py index 61f50a4f..24a33e72 100644 --- a/streamlit_app/pages/page_maxmin.py +++ b/streamlit_app/pages/page_maxmin.py @@ -124,7 +124,7 @@ label_header_option = st.checkbox("Does the file have a header?", key = "label_header_option") st.warning( - "⚠️ Warning: This will affect the final output if not specified correctly.") + "Warning: This will affect the final output if not specified correctly.") if label_file.name.endswith(".csv") or label_file.name.endswith(".xlsx"): if label_header_option: From b169fe92f5f7ea7b3b7b27842c977a81b99a9da6 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Thu, 20 Jun 2024 14:54:32 -0700 Subject: [PATCH 47/60] Fixed a typo --- .github/workflows/interface_auto.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 85f6b432..c0d6b196 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -37,7 +37,7 @@ jobs: "git rm --cached --ignore-unmatch DiverseSelector/test/test2/BBB_SECFP6_1024.xlsx DiverseSelector/test/test2/BBB_SECFP6_2048.xlsx" \ --prune-empty --tag-name-filter cat -- --all - # Step 4: Set up Python environment with version 3.9 + # Step 4: Set up Python environment with version 3.11 - name: Set up Python uses: actions/setup-python@v5 with: From a8c6475b25d19bd9113274373c92a33672e5deaf Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Thu, 27 Jun 2024 15:10:38 -0700 Subject: [PATCH 48/60] Comment the docker pushing for now --- .github/workflows/interface_auto.yml | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index c0d6b196..927d9da5 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -48,16 +48,16 @@ jobs: run: | pip install -r requirements.txt - # Step 6: Build the Docker image to Docker Hub - - name: Build Docker image - run: | - docker build . -t jackyzzz076/selector-deployment:latest - - # Step 7: Push the Docker image to Docker Hub - - name: Push Docker image - run: | - docker login -u jackyzzz076 -p ${{ secrets.DOCKERHUB_TOKEN }} - docker push jackyzzz076/selector-deployment:latest +# # Step 6: Build the Docker image to Docker Hub +# - name: Build Docker image +# run: | +# docker build . -t jackyzzz076/selector-deployment:latest +# +# # Step 7: Push the Docker image to Docker Hub +# - name: Push Docker image +# run: | +# docker login -u jackyzzz076 -p ${{ secrets.DOCKERHUB_TOKEN }} +# docker push jackyzzz076/selector-deployment:latest # Step 8: Replace the README.md file for Hugging Face - name: Replace README for Hugging Face From 0dfb9f8bbeea5d764e615d9804447e10d6840006 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Thu, 27 Jun 2024 15:12:53 -0700 Subject: [PATCH 49/60] Update the destination for deployment on HuggingFace --- .github/workflows/interface_auto.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 927d9da5..c6da798b 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -73,4 +73,4 @@ jobs: env: HF_TOKEN: ${{ secrets.HF_TOKEN }} run: | - git push https://JackyZzZzZ:$HF_TOKEN@huggingface.co/spaces/JackyZzZzZ/selector uncleaned-branch:main --force + git push https://QCDevs:$HF_TOKEN@huggingface.co/spaces/QCDevs/selector main:main --force From 560bcf876fb17f6d71b5fbfd9a9475ea72f0d37b Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Fri, 28 Jun 2024 16:17:28 -0700 Subject: [PATCH 50/60] Push current branch to HuggingFace --- .github/workflows/interface_auto.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index c6da798b..0b77e4de 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -73,4 +73,4 @@ jobs: env: HF_TOKEN: ${{ secrets.HF_TOKEN }} run: | - git push https://QCDevs:$HF_TOKEN@huggingface.co/spaces/QCDevs/selector main:main --force + git push https://QCDevs:$HF_TOKEN@huggingface.co/spaces/QCDevs/selector HEAD:main --force From d22e3180e9ec37731318e40672792d91061ef883 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Tue, 2 Jul 2024 12:19:19 -0700 Subject: [PATCH 51/60] Update the workflow --- .github/workflows/interface_auto.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 0b77e4de..53c09ba0 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -73,4 +73,5 @@ jobs: env: HF_TOKEN: ${{ secrets.HF_TOKEN }} run: | - git push https://QCDevs:$HF_TOKEN@huggingface.co/spaces/QCDevs/selector HEAD:main --force + git remote set-url upstream https://QCDevs:$HF_TOKEN@huggingface.co/spaces/QCDevs/selector + git push upstream --force From e02b2189be82aef6fce0a4a3f1631ec3c06c1017 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Tue, 2 Jul 2024 12:22:31 -0700 Subject: [PATCH 52/60] Update the workflow --- .github/workflows/interface_auto.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 53c09ba0..9bb0eea2 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -73,5 +73,5 @@ jobs: env: HF_TOKEN: ${{ secrets.HF_TOKEN }} run: | - git remote set-url upstream https://QCDevs:$HF_TOKEN@huggingface.co/spaces/QCDevs/selector + git remote add upstream https://QCDevs:$HF_TOKEN@huggingface.co/spaces/QCDevs/selector git push upstream --force From b809e622b5e630cd2269312a14539999a25cb124 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Tue, 2 Jul 2024 12:25:37 -0700 Subject: [PATCH 53/60] Update the workflow --- .github/workflows/interface_auto.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 9bb0eea2..74850f7c 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -74,4 +74,4 @@ jobs: HF_TOKEN: ${{ secrets.HF_TOKEN }} run: | git remote add upstream https://QCDevs:$HF_TOKEN@huggingface.co/spaces/QCDevs/selector - git push upstream --force + git push upstream HEAD:main --force From 0cba3349faeb158728b37b34a249fd3cd39af6ec Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Tue, 2 Jul 2024 12:46:53 -0700 Subject: [PATCH 54/60] Update the dockerhub info --- .github/workflows/interface_auto.yml | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 74850f7c..9bcea504 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -48,16 +48,16 @@ jobs: run: | pip install -r requirements.txt -# # Step 6: Build the Docker image to Docker Hub -# - name: Build Docker image -# run: | -# docker build . -t jackyzzz076/selector-deployment:latest -# -# # Step 7: Push the Docker image to Docker Hub -# - name: Push Docker image -# run: | -# docker login -u jackyzzz076 -p ${{ secrets.DOCKERHUB_TOKEN }} -# docker push jackyzzz076/selector-deployment:latest + # Step 6: Build the Docker image to Docker Hub + - name: Build Docker image + run: | + docker build . -t qcdevs/selector:latest + + # Step 7: Push the Docker image to Docker Hub + - name: Push Docker image + run: | + docker login -u qcdevs -p ${{ secrets.DOCKERHUB_TOKEN }} + docker push qcdevs/selector:latest # Step 8: Replace the README.md file for Hugging Face - name: Replace README for Hugging Face From 65db0b94e713b0049b41bdf39d8facfffd8d4fde Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Tue, 2 Jul 2024 12:48:14 -0700 Subject: [PATCH 55/60] Update the env for HuggingFace --- .github/workflows/interface_auto.yml | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index 9bcea504..d2ae2d30 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -71,7 +71,6 @@ jobs: # Step 9: Push the app to Hugging Face - name: Push to Hugging Face env: - HF_TOKEN: ${{ secrets.HF_TOKEN }} + HF_TOKEN: ${{ secrets.APP }} run: | - git remote add upstream https://QCDevs:$HF_TOKEN@huggingface.co/spaces/QCDevs/selector - git push upstream HEAD:main --force + git push https://QCDevs:$APP@huggingface.co/spaces/QCDevs/selector HEAD:main --force From 50c1e57d027264b6d962440d8e4143432e6900c7 Mon Sep 17 00:00:00 2001 From: Jun Xia Date: Tue, 2 Jul 2024 12:48:33 -0700 Subject: [PATCH 56/60] Update the env for HuggingFace --- .github/workflows/interface_auto.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index d2ae2d30..fadab4e6 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -71,6 +71,6 @@ jobs: # Step 9: Push the app to Hugging Face - name: Push to Hugging Face env: - HF_TOKEN: ${{ secrets.APP }} + APP: ${{ secrets.APP }} run: | git push https://QCDevs:$APP@huggingface.co/spaces/QCDevs/selector HEAD:main --force From b59f887ca458f2b636ae6161f371681daca4427b Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Tue, 2 Jul 2024 17:21:48 -0400 Subject: [PATCH 57/60] Use variable for Docker token --- .github/workflows/interface_auto.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index fadab4e6..b6d53da8 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -55,8 +55,10 @@ jobs: # Step 7: Push the Docker image to Docker Hub - name: Push Docker image + env: + DockerToken: ${{ secrets.DOCKERHUB_TOKEN }} run: | - docker login -u qcdevs -p ${{ secrets.DOCKERHUB_TOKEN }} + docker login -u qcdevs -p $DockerToken docker push qcdevs/selector:latest # Step 8: Replace the README.md file for Hugging Face From cdcd0ccdd1122b52a417425ff91d6e98f02cbb33 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Tue, 2 Jul 2024 17:36:07 -0400 Subject: [PATCH 58/60] Use the GitHub instructions https://docs.github.com/en/actions/publishing-packages/publishing-docker-images --- .github/workflows/interface_auto.yml | 108 ++++++++++++++------------- 1 file changed, 58 insertions(+), 50 deletions(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index b6d53da8..e0443e5c 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -15,64 +15,72 @@ jobs: build-and-deploy: # Run the job on the latest Ubuntu runner runs-on: ubuntu-latest + name: Push Docker image to Docker Hub and Hugging Face + permissions: + packages: write + contents: read + attestations: write + id-token: write steps: - # Step 1: Check out the latest code from the repository - - name: Checkout code - uses: actions/checkout@v4 - with: - fetch-depth: 0 - lfs: true + - name: Check out the repo + uses: actions/checkout@v4 + with: + fetch-depth: 0 + lfs: true - # Step 2: Set up Git LFS - - name: Set up Git LFS - run: | - git lfs install - git lfs pull + - name: Set up Git LFS + run: | + git lfs install + git lfs pull - # Step 3: Remove binary files from git history - - name: Remove binary files from git history - run: | - git filter-branch --force --index-filter \ - "git rm --cached --ignore-unmatch DiverseSelector/test/test2/BBB_SECFP6_1024.xlsx DiverseSelector/test/test2/BBB_SECFP6_2048.xlsx" \ - --prune-empty --tag-name-filter cat -- --all + - name: Remove binary files from git history + run: | + git filter-branch --force --index-filter \ + "git rm --cached --ignore-unmatch DiverseSelector/test/test2/BBB_SECFP6_1024.xlsx DiverseSelector/test/test2/BBB_SECFP6_2048.xlsx" \ + --prune-empty --tag-name-filter cat -- --all - # Step 4: Set up Python environment with version 3.11 - - name: Set up Python - uses: actions/setup-python@v5 - with: - python-version: 3.11 + - name: Log in to Docker Hub + uses: docker/login-action@v3 + with: + username: ${{ secrets.DOCKER_USERNAME }} + password: ${{ secrets.DOCKER_PASSWORD }} - # Step 5: Install the required dependencies - - name: Install dependencies - run: | - pip install -r requirements.txt + # - name: Extract metadata (tags, labels) for Docker + # id: meta + # uses: docker/metadata-action@9ec57ed1fcdbf14dcef7dfbe97b2010124a938b7 + # with: + # images: my-docker-hub-namespace/my-docker-hub-repository - # Step 6: Build the Docker image to Docker Hub - - name: Build Docker image - run: | - docker build . -t qcdevs/selector:latest + - name: Build and push Docker image + id: push + uses: docker/build-push-action@v6 + with: + context: . + file: ./Dockerfile + push: true + # tags: ${{ steps.meta.outputs.tags }} + # labels: ${{ steps.meta.outputs.labels }} - # Step 7: Push the Docker image to Docker Hub - - name: Push Docker image - env: - DockerToken: ${{ secrets.DOCKERHUB_TOKEN }} - run: | - docker login -u qcdevs -p $DockerToken - docker push qcdevs/selector:latest + # * name: Generate artifact attestation + # uses: actions/attest-build-provenance@v1 + # with: + # subject-name: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME}} + # subject-digest: ${{ steps.push.outputs.digest }} + # push-to-registry: true # Step 8: Replace the README.md file for Hugging Face - - name: Replace README for Hugging Face - run: | - mv README_hf.md README.md - git config --global user.name "github-actions[bot]" - git config --global user.email "qcdevs@gmail.com" - git add README.md - git commit -m "Replace README.md with README_hf.md for Hugging Face" + - name: Replace README for Hugging Face + run: | + mv README_hf.md README.md + git config --global user.name "github-actions[bot]" + git config --global user.email "qcdevs@gmail.com" + git add README.md + git commit -m "Replace README.md with README_hf.md for Hugging Face" - # Step 9: Push the app to Hugging Face - - name: Push to Hugging Face - env: - APP: ${{ secrets.APP }} - run: | - git push https://QCDevs:$APP@huggingface.co/spaces/QCDevs/selector HEAD:main --force + # Step 9: Push the app to Hugging Face + - name: Push to Hugging Face + env: + APP: ${{ secrets.APP }} + run: | + git push https://QCDevs:$APP@huggingface.co/spaces/QCDevs/selector HEAD:main --force From 29d330a7ca29d1ef54a31c1ed6d6233e997732bf Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Tue, 2 Jul 2024 17:39:31 -0400 Subject: [PATCH 59/60] Add missing envs --- .github/workflows/interface_auto.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index e0443e5c..bbe644ea 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -11,6 +11,10 @@ on: - "master" - "main" +env: + REGISTRY: ghcr.io + IMAGE_NAME: ${{ github.repository }} + jobs: build-and-deploy: # Run the job on the latest Ubuntu runner From f7ac54d02922a715b15e935bc8ce6f061b00c791 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Tue, 2 Jul 2024 17:43:59 -0400 Subject: [PATCH 60/60] Update user name and password --- .github/workflows/interface_auto.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/interface_auto.yml b/.github/workflows/interface_auto.yml index bbe644ea..9abacad4 100644 --- a/.github/workflows/interface_auto.yml +++ b/.github/workflows/interface_auto.yml @@ -47,8 +47,8 @@ jobs: - name: Log in to Docker Hub uses: docker/login-action@v3 with: - username: ${{ secrets.DOCKER_USERNAME }} - password: ${{ secrets.DOCKER_PASSWORD }} + username: ${{ secrets.DOCKERHUB_USERNAME }} + password: ${{ secrets.DOCKERHUB_TOKEN }} # - name: Extract metadata (tags, labels) for Docker # id: meta
+ WEBSITE
+ EMAIL
+ GITHUB
+ Š 2024 QC-Devs. All rights reserved. +

+ WEBSITE
+ EMAIL
+ GITHUB
+ Š 2024 QC-Devs. All rights reserved. +