There is a newer version of the record available.

Published July 26, 2023 | Version 2023.7.26
Software Open

molssi-seamm/molsystem: Bugfix: error in QCSchema bonds; enhancement: RDKit

Creators

  • 1. The Molecular Sciences Software Institute (@MolSSI)
  • 2. University of Notre Dame

Description

  • Fixed bug in the bond indices in QCSchema
  • Added ability to use RDKit for SMILES and InChI

Files

molssi-seamm/molsystem-2023.7.26.zip

Files (616.8 kB)

Name Size Download all
md5:f9f4f884c6d6a0f3381b43b54fb20690
616.8 kB Preview Download

Additional details

Related works

Is supplement to
https://github.com/molssi-seamm/molsystem/tree/2023.7.26 (URL)