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

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

updated at July 15, 2022, 5:36 p.m.

6 +0

16 +0

3 +0

eiR by girke-lab

Accelerated similarity searching of small molecules (bioconductor package)

updated at April 14, 2023, 2:58 p.m.

4 +0

3 +0

0 +0

chemminetools by girke-lab

ChemMine Tools: open source web framework for small molecule analysis

updated at May 30, 2023, 5:56 p.m.

10 +0

35 +0

17 +0

confgen-webapp by Et9797

Webapp for generating small ligand conformers

updated at Nov. 3, 2023, 4:56 p.m.

2 +0

4 +0

0 +0

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

jchempaint by JChemPaint

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

updated at April 4, 2024, 10:30 a.m.

18 +0

106 +0

34 +0

rdchiral by connorcoley

Wrapper for RDKit's RunReactants to improve stereochemistry handling

updated at April 6, 2024, 2:17 a.m.

19 +0

144 +0

49 +0

rd_filters by PatWalters

A script to run structural alerts using the RDKit and ChEMBL

updated at April 9, 2024, 8:35 a.m.

15 +0

119 +0

35 +1

webchem by ropensci

Chemical Information from the Web

updated at April 12, 2024, 3:49 a.m.

19 +0

156 +0

40 +0

ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

updated at April 13, 2024, 3:20 p.m.

15 +0

176 +0

38 +0

chemml by hachmannlab

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

updated at April 14, 2024, 11:55 p.m.

14 +0

151 +0

29 +0

chainer-chemistry by chainer

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

updated at April 18, 2024, 5:18 a.m.

55 +0

609 +0

128 +1

descriptastorus by bp-kelley

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

updated at April 19, 2024, 3:21 a.m.

11 +0

207 +0

59 +0

dgl-lifesci by awslabs

Python package for graph neural networks in chemistry and biology

updated at April 20, 2024, 1:58 a.m.

17 +0

681 +0

144 +0

py4chemoinformatics by Mishima-syk

Python for chemoinformatics

updated at April 20, 2024, 2:02 a.m.

16 +0

217 +0

85 +0

MolVS by mcs07

Molecule Validation and Standardization

updated at April 20, 2024, 2:02 a.m.

19 +0

146 +0

51 +0

OpenChem by Mariewelt

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

updated at April 20, 2024, 4:39 a.m.

36 +0

657 +0

109 +0

opsin by dan2097

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

updated at April 20, 2024, 8:45 p.m.

6 +0

128 +0

27 +0