morgan-fingerprints

There are 5 repositories under morgan-fingerprints topic.

keiserlab/keras-neural-graph-fingerprint
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
Language:Python46 8 1222
MarkusFerdinandDablander/QSAR-activity-cliff-experiments
Exploring QSAR Models for Activity-Cliff Prediction
Language:Jupyter Notebook18 3 26
MarkusFerdinandDablander/ECFP-Sort-and-Slice
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)
Language:Jupyter Notebook8 1 05
taneishi/PCA
Principal Component Analysis with Python
Language:Python2 1 01
kbhalajiyadav/lipophilicity_model
This project trains a Morgan Fingerprint model to predict lipophilicity.
Language:Python0 1 00