/avogadro-rdkit

Avogadro2 scripts using RDKit

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

avogadro-rdkit

Avogadro plugin scripts using RDKit:

  • generate a conformer with ETKDG
  • optimize with MMFF94 or UFF
  • generate a canonical tautomer

More to come...

Installation

Requires RDKit to be installed in your Python environment.

Install Instructions

Suggestions

Please submit suggestion, bugs, etc. on GitHub: https://github.com/ghutchis/avogadro-rdkit/issues