ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

created at Feb. 6, 2019, 1:43 p.m.

15 +0

176 +0

38 +0

py4chemoinformatics by Mishima-syk

Python for chemoinformatics

created at Dec. 12, 2018, 6:39 a.m.

16 +0

217 +0

85 +0

awesome-small-molecule-ml by benb111

A curated list of resources for machine learning for small-molecule drug discovery

created at Dec. 22, 2021, 2:33 p.m.

16 +0

176 +1

27 +0

datamol by datamol-org

Molecular Processing Made Easy.

created at Feb. 23, 2021, 3:39 p.m.

17 +0

427 +1

46 +0

dgl-lifesci by awslabs

Python package for graph neural networks in chemistry and biology

created at April 23, 2020, 7:14 a.m.

17 +0

687 +2

144 +0

jchempaint by JChemPaint

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

created at May 22, 2012, 3:09 p.m.

18 +0

106 +0

34 +0

rdchiral by connorcoley

Wrapper for RDKit's RunReactants to improve stereochemistry handling

created at June 17, 2017, 1:57 p.m.

19 +0

145 +0

49 +0

mordred by mordred-descriptor

a molecular descriptor calculator

created at Dec. 31, 2015, 7:08 p.m.

19 +0

330 +0

90 +0

MolVS by mcs07

Molecule Validation and Standardization

created at June 30, 2014, 1:37 p.m.

19 +0

146 +0

51 +0

webchem by ropensci

Chemical Information from the Web

created at March 5, 2015, 2:41 p.m.

19 +0

156 +0

40 +0

chempy by bjodah

⚗ A package useful for chemistry written in Python

created at May 25, 2015, 4:49 p.m.

19 +0

518 +1

77 +0

cclib by cclib

Parsers and algorithms for computational chemistry logfiles

created at Dec. 29, 2013, 8:59 p.m.

20 +0

314 +0

159 +0

chembl_beaker by chembl

RDKit wrapper

created at Oct. 1, 2013, 5:13 p.m.

23 +0

47 +0

22 +0

ProDy by prody

A Python Package for Protein Dynamics Analysis

created at Oct. 31, 2010, 3:57 p.m.

25 +0

389 +1

140 +0

cookiecutter-cms by MolSSI

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

created at March 15, 2018, 2:52 p.m.

25 +0

359 +2

88 +0

3Dmol.js by 3dmol

WebGL accelerated JavaScript molecular graphics library

created at Oct. 2, 2014, 7:30 p.m.

29 +0

760 +1

192 +0

teachopencadd by volkamerlab

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

created at Nov. 9, 2018, 1:15 p.m.

30 +0

685 +5

192 +1

OpenChem by Mariewelt

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

created at July 10, 2018, 1:27 a.m.

36 +0

658 +1

109 +0

chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

created at Jan. 25, 2019, 11:33 p.m.

38 +0

1,568 +9

545 +1

Indigo by epam

Universal cheminformatics toolkit, utilities and database search tools

created at June 16, 2015, 2:45 p.m.

46 +0

278 +1

98 +0