ProDy by prody

A Python Package for Protein Dynamics Analysis

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

24 +1

383 +0

140 +0

chemminetools by girke-lab

ChemMine Tools: open source web framework for small molecule analysis

created at March 2, 2011, 7:12 p.m.

10 +0

35 +0

17 +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

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

chembl_beaker by chembl

RDKit wrapper

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

23 +0

47 +0

22 +0

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

eiR by girke-lab

Accelerated similarity searching of small molecules (bioconductor package)

created at Feb. 24, 2014, 10:55 p.m.

4 +0

3 +0

0 +0

MolVS by mcs07

Molecule Validation and Standardization

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

19 +0

146 +0

51 +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

pdb-tools by haddocking

A dependency-free cross-platform swiss army knife for PDB files.

created at Nov. 27, 2014, 9:09 a.m.

15 +0

352 +1

111 +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 -1

515 +0

77 +1

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

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

mordred by mordred-descriptor

a molecular descriptor calculator

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

19 +0

329 +2

91 +0

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

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

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

rdchiral by connorcoley

Wrapper for RDKit's RunReactants to improve stereochemistry handling

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

19 +0

144 +0

49 +0