#cheminformatics (9 Repositories)
Ranked open-source repositories tagged with #cheminformatics, scored by pull request acceptance likelihood and maintainer engagement velocity.
19.2%
10.8h
9 repositories tagged #cheminformatics
rdkit/rdkit
The official sources for the RDKit library
experimental-design/bofire
Experimental design and (multi-objective) bayesian optimization.
openbabel/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
mojaie/MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
bgruening/galaxytools
:microscope::books: Galaxy Tool wrappers
unum-science/USearchMolecules
Large Multi-Modal Chem-Informatics dataset of 7B+ molecules with fingerprints and 3D conformers for drug discovery
mqcomplab/bblean
BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
chemplexity/molecules
chemical graph theory library for JavaScript