Greg Landrum
e322928028
swap boost::tuple to std::tuple ( #5851 )
2022-12-16 16:01:19 +01:00
Greg Landrum
0e89b2dbea
cleanup a bunch of compiler warnings ( #3849 )
...
* cleanup a bunch of g++ warnings
* make it work with clang
* remove some additional warnings based on CI builds
* fix that version number
* stop being verbose when building
2021-02-26 05:10:02 +01:00
Eisuke Kawashima
e86e2c1d5d
Modernization: use nullptr ( #3143 )
2020-05-25 09:40:01 +02:00
Greg Landrum
ec31bea97b
clang-tidy-7 pass ( #2408 )
2019-04-16 12:05:47 -04:00
Brian Kelley
373a89021e
Change boost int types to std types ( #2233 )
2019-01-22 17:45:03 +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
28747ea745
checkin some fragment and fingerprint changes. these are not yet well tested
2011-01-14 06:24:03 +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
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
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
