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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d6741adc22
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make some types more explicit in MolOps.h (easier SWIG wrapping)
support finding non-specfied chiral centers
remove vestigial GetFragmentSmiles() function
additional flexibility in AllChem.TransformMol()
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2011-02-24 08:00:39 +00:00 |
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Greg Landrum
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4ca59a1987
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clean up conformer handling in ChemTransforms
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2011-02-22 06:16:23 +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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2805355f34
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First pass at the rewrite:
this gets rid of all the "preceding atom" code and passes all tests on linux
builds on other OS's and more extensive regression testing is required
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2010-05-31 14:08:11 +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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5b550374cb
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fix problems with chirality and replaceCore
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2008-01-30 15:39:46 +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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3e6cb74075
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cleanup and documentation changes
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2007-11-14 06:09:52 +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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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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