keiserlab / keras-neural-graph-fingerprint Star 46 Code Issues Pull requests Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015 atom graph graph-algorithms gpu keras molecule fingerprint neural-networks tensor differentiable-models morgan-fingerprints Updated Jan 25, 2019 Python
MarkusFerdinandDablander / QSAR-activity-cliff-experiments Star 13 Code Issues Pull requests Exploring QSAR Models for Activity-Cliff Prediction machine-learning deep-learning k-nearest-neighbours morgan-fingerprints supervised-machine-learning random-forests circular-fingerprints graph-neural-networks molecular-representation multilayer-perceptrons qsar-models extended-connectivity-fingerprints molecular-property-prediction graph-isomorphism-networks activity-cliffs activity-cliff-prediction physicochemical-descriptors binding-affinity-prediction Updated May 17, 2024 Jupyter Notebook
taneishi / PCA Star 2 Code Issues Pull requests Principal Component Analysis with Python drug-discovery principal-component-analysis virtual-screening morgan-fingerprints ligand-based Updated Feb 20, 2024 Python
MarkusFerdinandDablander / ECFP-substructure-pooling-Sort-and-Slice Star 0 Code Issues Pull requests Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints hashing machine-learning feature-extraction morgan-fingerprints supervised-machine-learning information-entropy circular-fingerprints unsupervised-feature-selection extended-connectivity-fingerprints set-functions molecular-property-prediction supervised-feature-selection hash-based-folding sort-and-slice substructure-pooling molecular-featurisation feature-pooling set-vectorisation mutual-information-maximisation filtered-circular-fingerprints Updated May 18, 2024 Jupyter Notebook