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## PyFingerprint
***

There are many types of chemical fingerprint for describing the molecule provided by different tools. This package aims to summarize them all.
There are many types of chemical fingerprint for describing the molecule provided by different tools, such as RDKit, CDK and OpenBabel. This package aims to summarize them all.

### Dependencies

1. Anaconda for python 3.6
2. Java Runtime Environment 8.0
3. jpype

pip install jpype

4. RDKit

conda install libboost=1.65.1
conda install boost=1.65.1
conda install boost-cpp=1.65.1
conda install -c rdkit rdkit
5. [Pybel](https://open-babel.readthedocs.io/en/latest/UseTheLibrary/PythonInstall.html)

### Install
1. Clone this repo:

git clone https://github.com/duolinwang/CapsNet_PTM
2. install the package locally

python setup.py install

### Usage

from PyFingerprint.Fingerprint import get_fingerprint
fps = get_fingerprint('CCCCN', fp_type='daylight')

### Support fingerprint types:
**daylight**: Considers paths of a given length. These are hashed fingerprints, with a default length of 1024.
**extended**: Similar to the standard type, but takes rings and atomic properties into account into account.
**graph**: Similar to the standard type by simply considers connectivity.
**hybridization**: Similar to the standard type, but only consider hybridization state.
**estate**: 79 bit fingerprints corresponding to the E-State atom types described by Hall and Kier.
**pubchem**: 881 bit fingerprints defined by PubChem.
**klekota-roth**: 4860 bit fingerprint defined by Klekota and Roth.
**shortestpath**: A fingerprint based on the shortest paths between pairs of atoms and takes into account ring systems, charges etc.
**signature**: A feature,count type of fingerprint, similar in nature to circular fingerprints, but based on the signature descriptor.
**circular**: An implementation of the ECFP6 fingerprint.
**lingo**: An implementation of the LINGO fingerprint.
**rdkit**: Another implementation of a Daylight-like fingerprint by RDKit.
**maccs**: The popular 166 bit MACCS keys described by MDL.
**Avalon**: Substructure or similarity Avalon fingerprint.
**AtomPair**: RDKit Atom-Pair fingerprint.
**TopologicalTorsion**: RDKit Topological-Torsion Fingerprint.
**FP2**: OpenBabel FP2 fingerprint, which indexes small molecule fragments based on linear segments of up to 7 atoms in length.
**FP3**: OpenBabel FP3 fingerprint, which is a fingerprint method created from a set of SMARTS patterns defining functional groups.
**FP4**: OpenBabel FP4 fingerprint, which is a fingerprint method created from a set of SMARTS patterns defining functional groups.



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