mordred by mordred-descriptor

a molecular descriptor calculator

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

19 +0

329 +2

91 +0

deeplearning-biology by hussius

A list of deep learning implementations in biology

created at June 1, 2016, 8:44 p.m.

230 +0

1,956 +2

471 +0

mol2vec by samoturk

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

created at Nov. 16, 2017, 12:02 a.m.

11 +0

244 +1

104 -1

mdtraj by mdtraj

An open library for the analysis of molecular dynamics trajectories

created at Nov. 8, 2012, 10:01 p.m.

48 +0

548 +4

269 +0

razi by rvianello

A cheminformatics extension for the SQLAlchemy database toolkit.

created at May 26, 2011, 7:30 p.m.

4 +0

37 +0

14 +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

MolVS by mcs07

Molecule Validation and Standardization

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

19 +0

146 +0

51 +0

chembl_beaker by chembl

RDKit wrapper

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

23 +0

47 +0

22 +0

webchem by ropensci

Chemical Information from the Web

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

19 +0

156 +0

40 +0

deepchem by deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

created at Sept. 24, 2015, 11:20 p.m.

147 +0

5,123 +22

1,615 +2

cclib by cclib

Parsers and algorithms for computational chemistry logfiles

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

20 +0

311 +2

159 +2

Indigo by epam

Universal cheminformatics toolkit, utilities and database search tools

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

46 +0

277 -1

98 +0

rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

created at Sept. 13, 2018, 8:57 a.m.

8 +0

85 +2

22 +0

3Dmol.js by 3dmol

WebGL accelerated JavaScript molecular graphics library

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

29 +0

756 +2

191 +1

chainer-chemistry by chainer

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

created at Nov. 28, 2017, 10:35 a.m.

55 +0

609 +0

128 +1

rd_filters by PatWalters

A script to run structural alerts using the RDKit and ChEMBL

created at Aug. 8, 2018, 1:29 a.m.

15 +0

119 +0

35 +1

3D-e-Chem-VM by 3D-e-Chem

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows

created at Jan. 11, 2016, 9:10 p.m.

6 +0

16 +0

3 +0

cookiecutter-cms by MolSSI

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

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

25 +1

357 +1

88 +0

py4chemoinformatics by Mishima-syk

Python for chemoinformatics

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

16 +0

217 +0

85 +0

awesome-python-chemistry by lmmentel

A curated list of Python packages related to chemistry

created at Jan. 30, 2017, 9:10 a.m.

55 +0

1,028 +4

197 +0