morgan-fingerprints

There are 0 repository under morgan-fingerprints topic.

keiserlab / keras-neural-graph-fingerprint
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
tensor molecule fingerprint atom graph graph-algorithms keras neural-networks gpu differentiable-models morgan-fingerprints
Language:Python 46
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
taneishi / PCA
Principal Component Analysis with Python
drug-discovery ligand-based morgan-fingerprints principal-component-analysis virtual-screening
Language:Python 2
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