作者:Seiji Matsuoka
作者邮箱:mojaie@aol.com
首页:https://github.com/mojaie/chorus
文档:None
下载链接
Chorus
Chorus is a simple chemical structure modeling toolkit.
Installation
PyPI
pip3 install chorus
Anaconda
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
Features
Structure image export (PNG)
Structure image export (SVG)
Import from/export to .sdf, .mol
Import from/export to RDKit molecule
Molecular property calculation (MW, Chemical formula)
Descriptors
H-bond donor/acceptor
Wildman-Crippen logP
Aromaticity
Molecule graph topology (ring, scaffold, connectivity)
Sub(super)structure search
MCS with diameter restriction (MCS-DR) and graph-based local similarity (GLS)
Features (WIP)
Functional group descriptors
Markush structue
SMILES and 2D coordinate generation
Features (will never be implemented)
Python 2 compatibility
Fingerprint similarity
And many of the features already available in RDKit
API Documentation
https://mojaie.github.io/chorus
License
See chorus/resources/README.md for license details of sample dataset resources.
Copyright
(C) 2014-2017 Seiji Matsuoka
Copy from pypi.org