https://github.com/wesleybeckner/gains

project that enables molecular design and computational screening of small molecules
https://github.com/wesleybeckner/gains

machine-learning molecular-evolution rdkit

Last synced: about 1 year ago
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project that enables molecular design and computational screening of small molecules

• Host: GitHub
• URL: https://github.com/wesleybeckner/gains
• Owner: wesleybeckner
• License: mit
• Created: 2017-11-14T18:38:07.000Z (over 8 years ago)
• Default Branch: master
• Last Pushed: 2023-05-01T20:19:48.000Z (about 3 years ago)
• Last Synced: 2024-08-10T05:04:41.184Z (almost 2 years ago)
• Topics: machine-learning, molecular-evolution, rdkit
• Language: Python
• Homepage:
• Size: 68.8 MB
• Stars: 6
• Watchers: 5
• Forks: 2
• Open Issues: 2
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          

![](gains.png)

## Genetic Algorithm for Identifying Novel Structures

[![Build Status](https://travis-ci.org/wesleybeckner/gains.svg?branch=master)](https://travis-ci.org/wesleybeckner/gains)

[![PyPI version](https://badge.fury.io/py/gains.svg)](https://badge.fury.io/py/gains)

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========

GAINS — Genetic Algorithm for Identifying Novel Structures — is a project

that enables molecular design and computational screening of

small molecules. Built on the molecular functionality of RDKit, GAINS is employable across a spectrum of small-molecule design problems.

## Installation

### Dependencies

GAINS requires:

* python (>= 3.6)

* scikit-learn (>= 0.19.1)

* rdkit (>= 2017.09.1)

* salty-ilthermo (>= 0.2)

Note that scikit-learn 0.18.1 will raise a warning when loading in property models to the engine.

To take full advantage of rdkit you will also need Matplotlib >= 1.3.1.

#### User installation

You will first need to install [rdkit](http://www.rdkit.org/docs/GettingStartedInPython.html):

```

conda create -n py36 python=3.6 anaconda

# activate the new virtual environment, e.g. on OSX/Linux

source activate py36

# on Windows

# activate py36

conda install -c rdkit rdkit

```

GAINS can then be installed with:

```

pip install gains

```

## Development

GAINS is currently underdevelopment by researchers at the University of Washington. Our  research page can be found [here](http://www.prg.washington.edu).

### Testing

After installation, you can launch the test suite from outside the source directory (you will need to have the pytest package installed):

```

pytest gains

```