Include typed atoms in egulp

tdaff / automation

BSD 3-Clause "New" or "Revised" License

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Closed tdaff closed 9 years ago

tdaff commented 11 years ago

Original report by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

Lets have the following ids for the oxygen types in geo

800 N=O 801 S=O 802 S-O-H

tdaff commented 11 years ago

Original comment by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

Typing is implemented, needs some testing and deciding whether these are the best types

tdaff commented 9 years ago

Original comment by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

Has been in use for a while now