circular-fingerprints

There are 0 repository under circular-fingerprints topic.

QSAR-activity-cliff-experiments
MarkusFerdinandDablander / QSAR-activity-cliff-experiments
Exploring QSAR Models for Activity-Cliff Prediction
deep-learning extended-connectivity-fingerprints graph-neural-networks machine-learning molecular-property-prediction molecular-representation qsar-models activity-cliff-prediction activity-cliffs binding-affinity-prediction physicochemical-descriptors graph-isomorphism-networks circular-fingerprints morgan-fingerprints k-nearest-neighbours multilayer-perceptrons random-forests supervised-machine-learning
Language:Jupyter Notebook 15
lhm30 / scikitlearn_clustermap_rdkit_bicluster_molecules
hacked code to bicluster molecules using rdkit and scikitlearn
scikit-learn scikit rdkit smiles molecules cheminformatics biclustering clustering molecular-similarity similarity ecfp4 molecular-fingerprints circular-fingerprints ecfp-4
Language:Python 0
MarkusFerdinandDablander / ECFP-substructure-pooling-Sort-and-Slice
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints
machine-learning circular-fingerprints extended-connectivity-fingerprints molecular-property-prediction morgan-fingerprints supervised-machine-learning hashing hash-based-folding feature-extraction sort-and-slice substructure-pooling molecular-featurisation set-functions feature-pooling information-entropy supervised-feature-selection unsupervised-feature-selection mutual-information-maximisation set-vectorisation filtered-circular-fingerprints
Language:Jupyter Notebook 0