19 Commits

Author SHA1 Message Date
David Cosgrove
9b058c263b Github8353 (#8354)
* Add PRECONDITION for attempt to expand empty query.

* Improved test, maybe.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
2025-03-17 19:54:15 +01:00
Greg Landrum
d41752d558 run clang-tidy with readability-braces-around-statements (#2899)
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke

* fix problem on windows
2020-01-25 14:19:32 +01:00
Greg Landrum
920bf6b300 Fixes #2604 (#2689)
* Fixes #2604

* Changes in response to review

* Fixes #2709

* add tests
2019-10-13 09:33:10 -04:00
Ric
01fbec33ff Removal of redundant wildcards in SMARTS (Null Atom/Bond Query combination) (#2595)
* add nullQuery algebra

* update tests

* add header to CMake file

* add ownership notice to docstrings

* rename functions

* remove mergeNullQSecond

* fix function name

* Add comment about SMARTS changed to release notes
2019-08-15 14:37:17 +02:00
Greg Landrum
5c1341f1dc Fixes #2299 (#2300) 2019-03-01 13:22:01 -05:00
Greg Landrum
ba12d98ad0 Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
* 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
915cf08faa run clang-format with c++-11 style over that 2017-04-22 17:19:10 +02:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
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;
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
9f4471f872 more on #204
A few other cleanups
2014-02-06 06:43:28 +01:00
Greg Landrum
4a14a52674 Fixes #153 2013-11-15 06:47:18 +01:00
Greg Landrum
d07a674fa4 fix and test GitHub issue 15 2013-03-28 12:51:05 +00:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
9cabf87374 remove vflib from Jamfiles
remove const specifiers from return values in DataStructs
add initial pass at query-query matching for Atoms and Bonds
fix and test for sf.net issu 2738320
add Mol.AddRecursiveQuery() method to Mol
2009-06-29 11:47:38 +00:00
Greg Landrum
4ea3b4430f add a precondition 2008-04-16 15:53:48 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00