datamol.io

datamol.io's repositories

Molecular Processing Made Easy.

Language:PythonApache-2.0436 17 105

Graphium: Scaling molecular GNNs to infinity.

Language:PythonApache-2.0173 6 199

molfeat - the hub for all your molecular featurizers

Language:PythonApache-2.0164 10 45

A single model for all your molecular design tasks

Language:PythonApache-2.060 7 18

Molecular filtering for drug discovery.

Language:PythonApache-2.045 6 10

Machine Learning dataset splitting for life sciences.

Language:PythonApache-2.017 7 10

A molfeat plugin that adds support for PaDEL descriptors

Language:PythonApache-2.07 30

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