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Revisions №56452

branch: master 「№56452」
Commited by: Rocco Moretti
GitHub commit link: 「cab6655af046ce82」
Difference from previous tested commit:  code diff
Commit date: 2014-03-06 15:57:23

Fix issues with Gasteiger atom typing Riley and Doug noticed that the gasteiger typing didn't work in the presence of virtual atoms. This was a known issue, but this commit should fix that. Also add unit tests for Gasteiger typing on the cannonical amino acids and nucleic acids. This involves annotating the database params files with bond type and formal charge information, as well as putting in code to deal with connection points in the gasteiger typing. All the default loaded, non-patched full atom residue types should be cleanly and accurately(?) typed. No integration or unit test changes expected.

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