convert molecules to their ECFP4 fingerprint using rdkit
-
Updated
Mar 16, 2017 - Python
#
ecfp4
Here are 4 public repositories matching this topic...
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.
python java open-source machine-learning deep-learning chemistry cheminformatics prediction feature-extraction nmr rdkit data-preprocessing logd nmr-spectroscopy ecfp4 molfile input-generation nmrshift-db
-
Updated
Sep 14, 2026 - Python
Reproducible benchmark of classical molecular graph descriptors against RDKit2D and ECFP4 for EGFR pIC50 prediction under scaffold and chemical-space shift.
cheminformatics reproducible-research rdkit qsar ecfp4 chemical-space egfr molecular-graph-descriptors scaffold-split representation-degeneracy
-
Updated
Oct 18, 2026 - Python
hacked code to bicluster molecules using rdkit and scikitlearn
cheminformatics clustering scikit-learn similarity rdkit molecules smiles scikit ecfp4 biclustering molecular-similarity molecular-fingerprints circular-fingerprints ecfp-4
-
Updated
Jan 18, 2018 - Python
Add this topic to your repo
To associate your repository with the ecfp4 topic, visit your repo's landing page and select "manage topics."