Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015

Exploring QSAR Models for Activity-Cliff Prediction

Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)

This project trains a Morgan Fingerprint model to predict lipophilicity.

High-performance molecular fingerprint computation and similarity search in Rust. 100% RDKit-accurate MACCS-166, Morgan/ECFP, parallel screening.

Machine learning models for toxicity prediction on Tox21 dataset using molecular descriptors and Morgan fingerprints under strong class imbalance

Borgia is a cheminformatics confirmation engine that serves as the molecular evidence workhorse