Chorus is a simple chemical structure modeling toolkit.
pip3 install chorus
Distributing conda package is work in progress.
conda upgrade -n root conda
conda install -n root conda-build
conda skeleton pypi chorus
conda build chorus
conda install --use-local chorus
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Import from/export to .sdf, .mol
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Import from/export to RDKit molecule
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Molecular property calculation (MW, Chemical formula)
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Descriptors
- H-bond donor/acceptor
- Wildman-Crippen logP
- Aromaticity
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Molecule graph topology (ring, scaffold, connectivity)
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Sub(super)structure search
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MCS with diameter restriction (MCS-DR) and graph-based local similarity (GLS)
- Functional group descriptors
- Markush structue
- SMILES and 2D coordinate generation
- Python 2 compatibility
- Fingerprint similarity
- And many of the features already available in RDKit
https://mojaie.github.io/chorus
See chorus/resources/README.md for license details of sample dataset resources.
(C) 2014-2017 Seiji Matsuoka