molml package

Submodules

• molml.atom module
• molml.base module
• molml.constants module
• molml.crystal module
• molml.features module
• molml.fragment module
• molml.io module
• molml.kernel module
• molml.molecule module
• molml.utils module

Module contents

MolML

An interface between molecules and machine learning

MolML is a python module to use to map molecules into representations that are usable with machine learning. This is done using an API similar to scikit-learn to keep things simple and straightforward. For documentation, look at the docstrings.