mordred by mordred-descriptor

a molecular descriptor calculator

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

19 +0

330 +0

90 +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

246 +1

105 +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

554 +2

270 +1

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

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

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

5,153 +14

1,620 +2

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

rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

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

9 +0

112 +6

30 +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

612 +2

128 +0

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 +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

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

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

descriptastorus by bp-kelley

Descriptor computation(chemistry) and (optional) storage for machine learning

created at Dec. 17, 2018, 4:56 p.m.

11 +0

208 +0

59 +0

chemml by hachmannlab

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

created at Dec. 7, 2017, 4:48 a.m.

14 +0

153 +1

29 +0

ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

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

15 +0

176 +0

38 +0

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

359 +2

111 +0

CGRtools by cimm-kzn

CGRs, molecules and reactions manipulation

created at Dec. 23, 2020, 10:34 a.m.

3 +0

41 +0

16 +0

auto-qchem by doyle-lab-ucla

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

created at Nov. 12, 2019, 5:03 p.m.

5 +0

77 +1

14 +0