chembl_beaker by chembl

RDKit wrapper

updated at Jan. 28, 2024, 11:05 p.m.

23 +0

47 +0

22 +0

razi by rvianello

A cheminformatics extension for the SQLAlchemy database toolkit.

updated at March 3, 2024, 1:01 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.

updated at March 23, 2024, 9:37 a.m.

5 +0

94 +0

15 +0

CGRtools by cimm-kzn

CGRs, molecules and reactions manipulation

updated at April 29, 2024, 9:24 p.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.

updated at May 7, 2024, 1:35 a.m.

5 +0

77 +0

14 +0

mol2vec by samoturk

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

updated at May 11, 2024, 3:29 p.m.

11 +0

246 +0

105 +0

rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

updated at May 13, 2024, 8:22 a.m.

9 +0

113 +0

31 +0

mordred by mordred-descriptor

a molecular descriptor calculator

updated at May 16, 2024, 1:54 p.m.

19 +0

333 +0

90 +0

chainer-chemistry by chainer

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

updated at May 17, 2024, 11:03 a.m.

55 +0

614 +0

129 +1

mdtraj by mdtraj

An open library for the analysis of molecular dynamics trajectories

updated at May 20, 2024, 2:36 a.m.

48 +0

557 +1

270 +0

chemml by hachmannlab

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

updated at May 20, 2024, 8:36 a.m.

14 +0

155 +1

29 +0

cookiecutter-cms by MolSSI

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

updated at May 20, 2024, 11:02 a.m.

25 +0

363 +2

88 +0

MolVS by mcs07

Molecule Validation and Standardization

updated at May 20, 2024, 3:06 p.m.

19 +0

147 +1

51 +0

OpenChem by Mariewelt

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

updated at May 22, 2024, 6:53 a.m.

36 +0

662 +2

109 +0

ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

updated at May 23, 2024, 12:55 a.m.

15 +0

179 +2

38 +0

ProDy by prody

A Python Package for Protein Dynamics Analysis

updated at May 23, 2024, 9:23 a.m.

25 +0

395 +3

143 +3

pdb-tools by haddocking

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

updated at May 23, 2024, 2:12 p.m.

15 +0

365 +2

112 +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.

updated at May 23, 2024, 3:11 p.m.

10 +1

136 +1

29 +0

descriptastorus by bp-kelley

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

updated at May 23, 2024, 6:15 p.m.

11 +0

209 +1

59 +0

rd_filters by PatWalters

A script to run structural alerts using the RDKit and ChEMBL

updated at May 24, 2024, 3:06 a.m.

15 +0

121 +2

35 +0