MarkusFerdinandDablander/QSAR-activity-cliff-experiments

Exploring QSAR Models for Activity-Cliff Prediction

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Issues

KeyError, : Why did this error occur?how to fix it
#2 opened a year ago by MachineGUN001
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MMPs coda
#1 opened a year ago by lilychen0126
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Topics

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

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