Published February 13, 2023
| Version 2023.2.13
Software
Open
molssi-seamm/molsystem: Fixed issue with valence in RDkit for cations like NH4+
- 1. The Molecular Sciences Software Institute (@MolSSI)
- 2. University of Notre Dame
Description
This affected forcefield assignment.
Files
molssi-seamm/molsystem-2023.2.13.zip
Files
(353.4 kB)
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md5:e3819bc1a5080959694a76590d68e4f8
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Additional details
Related works
- Is supplement to
- https://github.com/molssi-seamm/molsystem/tree/2023.2.13 (URL)