molearn

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Molearn contains methods to train neural networks on ensembles of molecular conformations

Copied fromcf-staging / molearn

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Installation

To install this package, run one of the following:

Conda

$conda install conda-forge::molearn

Usage Tracking

Version

5 / 8 versions selected

Downloads (Last 6 months): 0

Description

This software trains a generative neural network on an ensemble of molecular conformations (typically obtained by molecular dynamics). The trained model can be used to generate new, plausible conformations repesentative of poorly sampled transition states.

About

Summary

Molearn contains methods to train neural networks on ensembles of molecular conformations

Last Updated

Aug 26, 2023 at 09:38

License

GPL-3.0-only

Total Downloads

25.6K

Version Downloads

14.4K

Supported Platforms

linux-64

Unsupported Platforms

noarch Last supported version: 2.0.1

Home

https://github.com/Degiacomi-Lab/molearn

GitHub Repository

https://github.com/Degiacomi-Lab/molearn

Documentation

https://github.com/Degiacomi-Lab/molearn