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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