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## PyFingerprint | ||
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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. | ||
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### Dependencies | ||
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1. Anaconda for python 3.6 | ||
2. Java Runtime Environment 8.0 | ||
3. jpype | ||
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pip install jpype | ||
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4. RDKit | ||
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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) | ||
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### Install | ||
1. Clone this repo: | ||
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git clone https://github.com/duolinwang/CapsNet_PTM | ||
2. install the package locally | ||
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python setup.py install | ||
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### Usage | ||
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from PyFingerprint.Fingerprint import get_fingerprint | ||
fps = get_fingerprint('CCCCN', fp_type='daylight') | ||
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### 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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