/molkit

A molecular manipulation toolkit in Go

Primary LanguageGoGNU General Public License v3.0GPL-3.0

Build Status codecov.io

Molkit: A molecular manipulation toolkit written in Go

This is a work-in-progress kit for manipulating molecular structures such as topologies.

Installation

  • Make sure you have Go installed. More information here.
  • Then:
go get -U github.com/resal81/molkit

Hierarchy

AtomType    ->  Atom    -> Fragment -> Chain -> Complex
Element     ->  Atom