Projects in Awesome Lists tagged with ecfp4
A curated list of projects in awesome lists tagged with ecfp4 .
https://github.com/unixjunkie/mol2ecfp4
convert molecules to their ECFP4 fingerprint using rdkit
ecfp4 mol2 python-script rdkit sdf
Last synced: 17 Jun 2025
https://github.com/unixjunkie/consent
ligand-based virtual screening with consensus queries
chemical chemoinformatics consensus ecfp4 fingerprint lbvs ligand maccs molprint2d ocaml
Last synced: 06 Oct 2025
https://github.com/prospero1988/demiurge
Demiurge is a Python tool for generating ML input data from simulated ¹H/¹³C NMR spectra or ECFP4 fingerprints. It uses local NMRshiftDB2 prediction and RDKit, producing ML-ready CSVs from SMILES in minutes.
cheminformatics chemistry data-preprocessing deep-learning ecfp4 feature-extraction input-generation java logd machine-learning molfile nmr nmr-spectroscopy nmrshift-db open-source prediction python rdkit
Last synced: 18 May 2026
https://github.com/lhm30/scikitlearn_clustermap_rdkit_bicluster_molecules
hacked code to bicluster molecules using rdkit and scikitlearn
biclustering cheminformatics circular-fingerprints clustering ecfp-4 ecfp4 molecular-fingerprints molecular-similarity molecules rdkit scikit scikit-learn similarity smiles
Last synced: 30 Apr 2026
