Eisuke Kawashima
013ba4f21d
Run clang-tidy (modernize-use-override) ( #4251 )
2021-07-01 05:18:56 +02:00
Eisuke Kawashima
78aac3c1bc
Run clang-format against header files ( #4143 )
2021-06-08 07:57:51 +02:00
Ric
c9199cf1da
Address #2753 ( #3750 )
...
* add test export heder to gitignore
* define export macros in separate file
* install new header
* patch GA with the new macros
* fix struct declarations
* fix conformerparser exports
* fix MolSGroupParsing ParseV3000Array export
* fix java wrappers
* export exceptions
* remove duplicated exports
* Build RDGeneral exceptions into lib
* export queries, only for *nix
* fix RingDecomposerLib header manipulation
* fix CIP labeler test issues
2021-02-15 14:29:04 +01:00
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
ec31bea97b
clang-tidy-7 pass ( #2408 )
2019-04-16 12:05:47 -04:00
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
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
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
