rd_filters by PatWalters

A script to run structural alerts using the RDKit and ChEMBL

created at Aug. 8, 2018, 1:29 a.m.

14 +0

132 +0

37 +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

98 +0

14 +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

88 +1

17 +0

chembl_beaker by chembl

RDKit wrapper

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

23 +0

49 +0

24 +0

CGRtools by cimm-kzn

CGRs, molecules and reactions manipulation

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

3 +0

43 +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

38 +0

15 +0