#cheminformatics (18 Repositories)
Ranked open-source repositories tagged with #cheminformatics, scored by pull request acceptance likelihood and maintainer engagement velocity.
45.1%
9.0h
18 repositories tagged #cheminformatics
bgruening/galaxytools
:microscope::books: Galaxy Tool wrappers
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
epam/ketcher
Web-based molecule sketcher
rdkit/rdkit
The official sources for the RDKit library
MolecularAI/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
experimental-design/bofire
Experimental design and (multi-objective) bayesian optimization.
chemplexity/molecules
chemical graph theory library for JavaScript
chemfiles/chemfiles
Library for reading and writing chemistry files
cdk/cdk
The Chemistry Development Kit
mojaie/MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
openbabel/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
vijaymasand/PyChem-Pro
PyChem-Pro: 100% Python API, fast, flexible & programmable molecular viewer - 2D and 3D, molecular docking pose viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, QSAR model developer, and many more...
gnina/gnina
A deep learning framework for molecular docking
molinfo-vienna/CDPKit
The Chemical Data Processing Toolkit
unum-science/USearchMolecules
Large Multi-Modal Chem-Informatics dataset of 7B+ molecules with fingerprints and 3D conformers for drug discovery
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
mqcomplab/bblean
BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)