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morgan-fingerprints

Here are 4 public repositories matching this topic...

keiserlab / keras-neural-graph-fingerprint

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

QSAR-activity-cliff-experiments

MarkusFerdinandDablander / QSAR-activity-cliff-experiments

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

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

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

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