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I think this patch is perfectly valid.
The overlap resolver used to work nicely because the coordinates of overlapping atoms never were perfectly identical. Now they start to be and I account this to changes/improvements in the java virtual machines:
(60.385984394222966, 80.29142179747042) (atom1)
(60.385984394222966, 80.29142179747042) (atom2)
(58.54528812305454, 75.20596830369952...
2009-10-15 09:00:06 UTC in The Chemistry Development Kit
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This is a general and much more profound problem with my SDG code - the final global rotation of the outcome to a generally accepted form is not performed. I don't think this is a problem - I just never found the time to do it. If you take a steroid with some side chains and clean it up, you will see what I mean :-)
To overcome the problem, I suggest a quick fix for the worst problem first and...
2009-09-20 10:34:27 UTC in The Chemistry Development Kit
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We could try to do a dummy drawon the canvas at startup time which is thenimmediately deleted. It seems that even in the case when you click on "new" to start a new document the next drawing is fast. So it just seems to be t the question ousing the text drawing function ones automatically and all the rest would be fast.
2009-09-11 13:50:26 UTC in The Chemistry Development Kit
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steinbeck committed revision 14791 to the The Chemistry Development Kit SVN repository, changing 1 files.
2009-09-03 13:43:32 UTC in The Chemistry Development Kit
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steinbeck committed revision 14781 to the The Chemistry Development Kit SVN repository, changing 2 files.
2009-08-28 09:36:49 UTC in The Chemistry Development Kit
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steinbeck committed revision 14780 to the The Chemistry Development Kit SVN repository, changing 1 files.
2009-08-28 09:10:39 UTC in The Chemistry Development Kit
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I assume that failure means that the algorithm is not able to saturate the incomplete structure property. We have had this problem in all earlier versions of this algorithm and unfortunately I'm not aware of any algorithm that guarantees to saturate the structure properly in all cases. That means: we can either remove this package from the chemistry development Kit completely or we document the...
2009-08-26 13:20:21 UTC in The Chemistry Development Kit
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steinbeck committed revision 14711 to the The Chemistry Development Kit SVN repository, changing 1 files.
2009-08-11 08:46:57 UTC in The Chemistry Development Kit
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steinbeck committed revision 14707 to the The Chemistry Development Kit SVN repository, changing 1 files.
2009-08-10 14:11:07 UTC in The Chemistry Development Kit
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steinbeck committed revision 14706 to the The Chemistry Development Kit SVN repository, changing 2 files.
2009-08-10 14:09:09 UTC in The Chemistry Development Kit
