Greg Landrum
ba12d98ad0
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers ( #1713 )
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* Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers
* Actually delete atoms and bonds...
* RWMol::clear now calls destroy to handle atom/bond deletion
* Changes broken Atom lookup for windows/gcc
* Adds tests for running with valgrind
* Adds test designed for valgrind and molecule deletions
* Removes RNG, actually tests bond deletions
* update swig wrappers
* deal with most recent changes on the main branch
2018-01-07 14:19:47 -05:00
Greg Landrum
28f8421644
set atom->setQuery() to delete old query ( #1604 )
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adjust the rest of the code to respect that
2017-10-03 17:46:06 -04:00
Greg Landrum
769e6648e4
Fixes #1489 ( #1556 )
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* move the describeQuery functions to the RDKit namespace.
They are generally useful
* Fixes #1489
2017-09-11 08:34:25 -04:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
c26cbc26cb
switch to using references to smart pointers for the Match functions;
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really ought to re-examine when/how we are passing smart pointers
around in general, but that is a bigger job.
Ref: http://herbsutter.com/2013/06/05/gotw-91-solution-smart-pointer-parameters/
2014-05-10 06:21:27 +02:00
Greg Landrum
b45423be3e
rename makeAtomNumEqualsQuery() to makeAtomNumQuery()
2013-12-14 09:14:57 +01:00
Greg Landrum
4a14a52674
Fixes #153
2013-11-15 06:47:18 +01:00
Greg Landrum
5c67981213
cleanup
2012-03-22 04:17:47 +00:00
Greg Landrum
a9e2447b28
another checkpoint; this seems to be working for the lipinksi and crippen descriptors
2012-02-25 05:38:09 +00:00
Greg Landrum
479bacecb3
initial pass here; note that this is really note done and that some files are temporary
2012-02-25 03:54:19 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542
cleanups:
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remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
ebb196b8f8
Major thing here: fix and test Issue 1748846 ( https://sourceforge.net/tracker/?func=detail&atid=814650&aid=1748846&group_id=160139 )
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Others:
SmilesParse: clean up some of the smiles generation code
2007-07-06 17:31:58 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
