Greg Landrum
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93f6445e01
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minor cleanup to RWMol::insertMol; add combineMols to ChemTransforms
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2012-07-10 04:00:46 +00:00 |
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Greg Landrum
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2e5b33e2fd
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fix and test issue 3537675
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2012-07-02 03:07:02 +00:00 |
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Greg Landrum
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a3dc23c43c
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more canonicalization improvements
there are still some problems with double bonds
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2012-06-11 03:21:30 +00:00 |
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Greg Landrum
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3b751bad46
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fix and test issue 3453144
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2011-12-13 04:56:56 +00:00 |
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Greg Landrum
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3ba11316b2
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initial pass at requiring core-dummy matches in replaceCore; remove an extra header import from MolOps.cpp
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2011-03-28 06:13:48 +00:00 |
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Greg Landrum
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633be739b0
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- fix an edge case with disconnected molecules in the MurckoDecompose code.
- test that empty results are handled properly in MurckoDecompose.
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2011-03-04 06:37:26 +00:00 |
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Greg Landrum
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e1e1e5929d
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fix assignment of dummy positions in replaceCore
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2011-03-03 05:02:13 +00:00 |
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Greg Landrum
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e2521dccbc
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add murcko decomposition;
be sure pathToSubmol copies over coordinates
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2011-02-21 06:43:53 +00:00 |
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Greg Landrum
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f3fbef45c5
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update copyright statements
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2010-09-26 17:04:37 +00:00 |
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Greg Landrum
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76297b0fff
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builds and passes tests on linux
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2009-09-28 11:02:18 +00:00 |
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Greg Landrum
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57cd641e50
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in replaceCore: support labelling dummies with the index of the corresponding atom in the core
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2008-11-06 09:10:38 +00:00 |
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Greg Landrum
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b36e6a911f
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fix a drawing bug
update release notes and docs
implement the new dummy atom stuff in ChemTransforms
expose lists of atom rings and bond rings from RingInfo
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2008-05-14 20:20:52 +00:00 |
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Greg Landrum
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1d40302dcb
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This builds and tests correctly with msvc8. Linux and msvc7 tests are still required.
The primary changes consist of cleaning up edge cases that lead to memory errors (under VC8 with debugging turned out)
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2008-02-16 05:25:53 +00:00 |
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Greg Landrum
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a788e29511
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merge the changes from the CanonicalizerRework30Nov branch in.
The changes are revs 451:498.
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2008-01-30 14:53:04 +00:00 |
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Greg Landrum
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5da5c9f7a6
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add support for not removing dummies out from the core
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2007-10-24 16:36:17 +00:00 |
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Greg Landrum
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e5d76df3bc
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add a test
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2007-08-03 03:55:13 +00:00 |
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Greg Landrum
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9fb74bee78
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this is not done yet
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2007-07-31 16:53:08 +00:00 |
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Greg Landrum
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a890611a22
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merge back in changes from ChemTransforms (r30:51);
the makefile for linux is still missing (I have one, I just need to retrieve it)
but otherwise this is in pretty good shape.
err, I think so at least.
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2006-09-15 16:44:38 +00:00 |
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