Conformation generator with RDKit

Description

• This is simple script for generating conformers from single molfiles
• This script generates conformers with MMFF94s FF which is implemented in rdkit

Requirements

• RDKit
• Click

Install

$ git clone https://github.com/iwatobipen/rdk_confgen.git
$ cd rdk_confgen
$ pip install -e .

Basic usage

• User need to prepare input molfile as a template.
• Then run confgen command (with deafault settings)

$ confgen -i ligand.mol -o genconfs.sdf

Useful informations

• Coformer Generation using RDKit
• Freely Available Conformer Generation Methods: How Good Are They?