CGRtools by cimm-kzn

CGRs, molecules and reactions manipulation

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

3 +0

41 +0

16 +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

olorenchemengine by Oloren-AI

OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.

created at Aug. 24, 2022, 3:52 a.m.

5 +0

94 +0

15 +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 +0

14 +0

dockstring by dockstring

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

created at April 22, 2021, 2:09 a.m.

9 +0

135 +2

29 +1

rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

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

9 +0

113 +1

31 +1

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 +0

105 +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

154 +1

29 +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

363 +4

112 +1

ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

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

15 +0

177 +1

38 +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

datamol by datamol-org

Molecular Processing Made Easy.

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

17 +0

430 +3

45 -1

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

689 +2

144 +0

mordred by mordred-descriptor

a molecular descriptor calculator

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

19 +0

333 +3

90 +0

MolVS by mcs07

Molecule Validation and Standardization

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

19 +0

146 +0

51 +0

chempy by bjodah

⚗ A package useful for chemistry written in Python

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

19 +0

518 +0

77 +0

cclib by cclib

Parsers and algorithms for computational chemistry logfiles

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

20 +0

315 +1

160 +1

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

392 +3

140 +0