https://github.com/ghutchis/avogadro-rdkit

Avogadro2 scripts using RDKit
https://github.com/ghutchis/avogadro-rdkit

Last synced: 7 months ago
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Avogadro2 scripts using RDKit

• Host: GitHub
• URL: https://github.com/ghutchis/avogadro-rdkit
• Owner: ghutchis
• License: bsd-3-clause
• Created: 2021-06-03T16:26:51.000Z (about 4 years ago)
• Default Branch: main
• Last Pushed: 2023-10-26T01:09:13.000Z (over 1 year ago)
• Last Synced: 2024-11-29T02:13:55.292Z (7 months ago)
• Language: Python
• Size: 8.79 KB
• Stars: 2
• Watchers: 2
• Forks: 2
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# 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](https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md)

## Suggestions

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