Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
https://github.com/MolecularAI/DockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
astrazeneca chemoinformatics denovo-design jupyter-notebook molecular-docking reinforcement-learning
Last synced: 13 Jun 2024
https://github.com/chembl/chembl_webresource_client
Official Python client for accessing ChEMBL API
chembl cheminformatics chemistry chemoinformatics python rest rest-client
Last synced: 13 Jun 2024
https://github.com/jajupmochi/graphkit-learn
A python package for graph kernels, graph edit distances, and graph pre-image problem.
chemoinformatics graph-edit-distance graph-kernels graph-representations kernel-methods machine-learning paths pattern-recognition pre-image walks
Last synced: 27 May 2024
https://github.com/Mishima-syk/py4chemoinformatics
Python for chemoinformatics
cheminformatics chemoinformatics jupyter python rdkit scikit-learn
Last synced: 22 Apr 2024
https://github.com/longemen3000/ChemicalIdentifiers.jl
chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search
cas chemical-identifiers chemistry chemoinformatics identifiers inchi inchi-key pubchem smiles
Last synced: 15 Apr 2024
https://github.com/ysig/GraKeL
A scikit-learn compatible library for graph kernels
bioinformatics chemoinformatics graph-classification graph-kernels graph-mining graph-similarity graph-similarity-algorithms scikit-learn
Last synced: 01 Apr 2024
https://github.com/Global-Chem/global-chem
A Knowledge Graph of Common Chemical Names to their Molecular Definition
cheminformatics chemoinformatics graph-algorithms iupac organic-chemistry python scientific-visualization smiles visualization
Last synced: 23 Mar 2024
