Welcome to the documentation for GAINS

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.

For installation, please refer to the README file in the Github repository.

Development

GAINS is currently under development by researchers at the University of Washington

Contents:

• Getting started
  • The engine module
  • The mutate function
• GAINS package
  • gains.engine module
  • gains.salt_generator module

Indices and tables

• Index
• Module Index
• Search Page