Feature Requests item #2811932, was opened at 2009-06-24 23:14
Message generated for change (Tracker Item Submitted) made by methano
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Category: None
Group: v 0.9.0
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: pfhughes (methano)
Assigned to: Nobody/Anonymous (nobody)
Summary: minor chemistry errors
Initial Comment:
Very nice program. I was playing around with the optimize geometry part. Two minor chemistry points so far and these may not be part of what you’re writing.
- When a hydrogen is added to a carboxylic acid, it should add trans rather than cis.
- Nitrogens adjacent to an sp2 carbon are also sp2. So an aniline should be planar just like an amide and not sp3.
You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=835080&aid=2811932&group_id=165310