#28 TMACC adds chirality feature to Atom to JOELib2

open
nobody
None
5
2009-08-28
2009-08-28
No

The download can be found here:

http://comp.chem.nottingham.ac.uk/download/tmacc/index.html

And part of the diff for Atom.java is:

+
+ // added by JLM 06-Mar 06
+ public ChiralityInfo getChiralityInfo();
+
+ public void setChiralityInfo(ChiralityInfo chiralityInfo);
+
+ public void updateChiralityInfo(Map<Integer, Integer> conversionTable);
+
+ public void reorderChiralityInfo(List<Integer> newIndexes);
+ public void assignChiralityInfo();

I think it would be good to talk to those guys in Nottingham and see if these patches can be applied 'upstream' too.

Discussion


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