Ric
bc8d2e7556
Fix build warnings ( #6235 )
...
* un/signed comparisons in molops
* reference in loop in EmbeddedFrag.cpp
* un/signed comparison in filtercatalogtest.cpp
* un/signed comparison in Descriptors/catch_tests.cpp
* un/signed comparisons in DetermineBonds.cpp
* drop unused 'params' arg from static functions in MolInterchange/Writer.cpp
* un/signed comparisons in MolDraw2D/catch_tests.cpp
* unused var in SubgraphUtils.cpp
* 'move' preventing copy ellision in CDXMLParser.cpp
* fix infinite recursive call in SubstructLibraryWrap.cpp
2023-03-30 19:21:51 +02:00
Greg Landrum
e322928028
swap boost::tuple to std::tuple ( #5851 )
2022-12-16 16:01:19 +01:00
Eisuke Kawashima
11532089de
Run clang-format against cpp ( #4358 )
2021-10-20 04:25:27 +02:00
Greg Landrum
d41752d558
run clang-tidy with readability-braces-around-statements ( #2899 )
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* 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
Brian Kelley
d55a2030cc
Fixes #2647 ( #2651 )
...
* Fixes #2647
* Updated tests
* Fixes in response to review
2019-09-23 18:14:50 +02:00
Brian Kelley
373a89021e
Change boost int types to std types ( #2233 )
2019-01-22 17:45:03 +01:00
Greg Landrum
636a0f6e69
Cleanup a bunch of compiler warnings ( #1697 )
...
* remove a bunch of compiler warnings
* remove some more warnings on windows (there are still plenty to go...)
2017-12-22 12:59:52 +01:00
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
da9de0b520
Fixes #103
2013-10-18 05:41:02 +02:00
Greg Landrum
b98fd417e6
make sure all confs get copied
2011-03-30 05:43:55 +00:00
Greg Landrum
e2521dccbc
add murcko decomposition;
...
be sure pathToSubmol copies over coordinates
2011-02-21 06:43:53 +00:00
Greg Landrum
28747ea745
checkin some fragment and fingerprint changes. these are not yet well tested
2011-01-14 06:24:03 +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
d78ab0410c
add some comments
2009-11-04 04:41:09 +00:00
Greg Landrum
3c69983aa2
remove lapack/blas dependency from the GraphMol/Subgraphs area; needs docs and testing on other systems
2009-10-30 09:30:27 +00:00
Greg Landrum
8e731f9e70
move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;
...
At some point the BalabanJ calculation, still in MolDiscriminators.cpp, should be
moved to MolDescriptors.
2009-04-10 04:09:49 +00:00
Greg Landrum
1810d4ba18
remove some old references to lapack++; cleanup the subgraph utils code a bit
2008-04-24 07:17:44 +00:00
Greg Landrum
3e6cb74075
cleanup and documentation changes
2007-11-14 06:09:52 +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
