python 化学结构_Chorus-简单化学结构建模工具包-Seiji Matsuoka Installation Features Features (WIP) Features (will ne...

作者:Seiji Matsuoka

作者邮箱:mojaie@aol.com

首页:https://github.com/mojaie/chorus

文档:None

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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