IntroductionΒΆ
This is a collection of methods to generate molecular features for machine learning, including common feautre representations like coulomb matrix etc. Also a graph generator for graph neural networks is found in molreps. This repo is built and can be easily expandend following this recommended style:
In molreps the main classes are listed
In methods individual functions are collected.
Use a google-style doc string documentation for each function or class.