convert molecules to their ECFP4 fingerprint using rdkit
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Mar 16, 2017 - Python
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ecfp4
Here are 10 public repositories matching this topic...
ligand-based virtual screening with consensus queries
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Oct 27, 2023 - OCaml
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
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Sep 14, 2026 - Python
A data science project completed in collaboration with AstraZeneca as part of the course DIT892. The project focused on analyzing ECFP4 fingerprint bit flipping as a method for identifying nearby and novel molecular structures.
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Feb 8, 2025 - Jupyter Notebook
Predicting molecular vapor pressure from ECFP4 fingerprints — MLP vs XGB ensemble study on 31k atmospheric molecules.
machine-learning research cheminformatics pytorch vapor-pressure xgboost ecfp4 atmospheric-chemistry molecular-fingerprints
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May 24, 2026 - Jupyter Notebook
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
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Oct 18, 2026 - Python
Data-Driven Approach to Predict Polymer Glass Transition Temperature: Interpretability and Extrapolation
polymer machine-learning-algorithms computational-chemistry predictive-modeling ecfp4 comprehensive-analysis smiles-code
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Oct 9, 2024
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
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Jan 18, 2018 - Python
Machine learning framework for Drug-Induced Autoimmunity (DIA) prediction using RDKit molecular descriptors, ECFP fingerprints, Tanimoto similarity graphs, scaffold-aware validation, class-imbalance handling and ensemble classifiers.
machine-learning cheminformatics random-forest xgboost drug-discovery logistic-regression rdkit smote drug-safety imbalanced-learning ecfp4 molecular-similarity molecular-fingerprints molecular-descriptors scaffold-splitting
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Aug 21, 2026 - Jupyter Notebook
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Sep 27, 2026 - TeX
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