Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows
updated at July 15, 2022, 5:36 p.m.
ChemMine Tools: open source web framework for small molecule analysis
updated at May 30, 2023, 5:56 p.m.
Webapp for generating small ligand conformers
updated at Nov. 3, 2023, 4:56 p.m.
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.
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
updated at April 24, 2024, 2:41 p.m.
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.
ChEMBL database structure pipelines
updated at May 23, 2024, 12:55 a.m.
Wrapper for RDKit's RunReactants to improve stereochemistry handling
updated at May 29, 2024, 5:35 a.m.
A dependency-free cross-platform swiss army knife for PDB files.
updated at May 30, 2024, 3:35 a.m.
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
updated at May 31, 2024, 1:08 a.m.
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
updated at May 31, 2024, 8:43 a.m.
Descriptor computation(chemistry) and (optional) storage for machine learning
updated at May 31, 2024, 1:30 p.m.