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Release_2020_09
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18 Commits

Author SHA1 Message Date
Greg Landrum
1630540ef0 Add cxsmiles query atoms to CTAB parsers and writers (#3261) 
* allow CXSMILES generic query atoms to be parsed from mol;
need more tests here

* remove vestigial directory

* Add d_queryType to Query
This opens up additional flexibility with customizing the way queries are handled
Also includes some assorted cleanups in the Query directory

* remove the MolFileSymbol hack added in #3235
We don't need it anymore

* Add support for additional ChemAxon extensions and document them

Signed-off-by: greg landrum <greg.landrum@gmail.com>

* bump pickle version

* add an additional test
 2020-07-03 12:51:19 -04:00
Greg Landrum
45b9aef28b clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190) 
* run clang-tidy with modernize-use-default-member-init

* results from modernize-use-emplace

* one uniform initialization per line
otherwise SWIG is unhappy

Co-authored-by: Brian Kelley <fustigator@gmail.com>
 2020-05-28 09:07:58 +02:00
Eisuke Kawashima
e86e2c1d5d Modernization: use nullptr (#3143) 2020-05-25 09:40:01 +02:00
Greg Landrum
d8c49e6dab Code cleanups from PVS/Studio (#2531) 
* first round of cleanups based on PVS-studio suggestions

* a couple more

* a few more cleanups

* another round of cleanups

* undo one of those cleanups
we want the integer rounding behavior here

* add a comment to make that clear

* Fix for filter catalog PRECONDITION redundancy
 2019-07-13 07:25:37 +02:00
Ric
be3170d0d5 Mem errors clean up (#2305) 
* fix test leaks

* fix "invalid read" when casting Query to EqualityQuery

* fix error cleanup in SMILES/SMARTS parsers

* SMILES/SMARTS parser fix updated *.cmake

* fix error cleanup in SLN parser

* SLN parser updated *.cmake

* updated suppressions

* update loop in sln bison
 2019-03-08 05:39:59 +01:00
Greg Landrum
2738c35178 Fixes #1903 (#1971) 
* Fixes #1903

* update SWIG bindings too
 2018-07-25 09:14:17 +02:00
Paolo Tosco
c08ea49bda - enable building DLLs on Windows (#1861) 
* - enable building DLLs on Windows

* - export.h and test.h are now auto-generated by CMake
 2018-05-16 08:42:41 +02:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
1567ec4462 add getFullDescription() to Query; 
Fixes #287
 2014-05-22 15:18:07 +02:00
Greg Landrum
b7f5681ed0 make query description handling more efficient 2013-12-14 09:31:41 +01:00
Greg Landrum
dfe985c5cd clear up some compiler warnings 2013-09-29 15:14:09 +02:00
Greg Landrum
7fcf3c4be8 cleanup 2012-03-22 04:23:17 +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
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542 cleanups: 
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
849d0de339 support direct access to match and data funcs from queries 2008-02-26 18:05:17 +00:00
Greg Landrum
3e6cb74075 cleanup and documentation changes 2007-11-14 06:09:52 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00