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6 Commits

Author SHA1 Message Date
Brian Kelley
66fa3c3a86 Reverts acciental molzip push 2020-12-08 17:04:07 -05:00
Brian Kelley
52bf58e254 Response to review: invert a and b molecules in tests. Fix bug found. 2020-12-08 10:23:53 -05:00
Brian Kelley
23ad0f8b84 Addd fragment on bonds and isotope labelling 2020-11-22 19:39:43 -05:00
Brian Kelley
847426faa2 Final algorithm implementation 2020-11-21 17:08:28 -05:00
Brian Kelley
08e0c714d7 First pass at molzip 2020-11-16 14:55:30 -05:00
Greg Landrum
ea0e8f674e Preserve bond direction in fragmentOnBonds (#2484) 
* Sketch of a solution to preserve bond direction in fragmentOnBonds

* A bit of cleanup work based on Andrew's original commit for #1039
Add a couple of tests too

* forgot to save a file before the commit
 2019-06-10 13:08:50 -04:00