datamol.io

datamol.io's repositories

Molecular Processing Made Easy.

Language:PythonApache-2.0442 17 106

Graphium: Scaling molecular GNNs to infinity.

Language:PythonApache-2.0182 6 199

molfeat - the hub for all your molecular featurizers

Language:PythonApache-2.0170 10 47

A single model for all your molecular design tasks

Language:PythonApache-2.068 7 20

Molecular filtering for drug discovery.

Language:PythonApache-2.046 6 11

Machine Learning dataset splitting for life sciences.

Language:PythonApache-2.020 8 11

A molfeat plugin that adds support for PaDEL descriptors

Language:PythonApache-2.07 30

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