Commit Graph

23 Commits

Author SHA1 Message Date
Greg Landrum
e35f7db009 Cleanup/get atoms and bonds (#9243) 2026-04-18 05:22:09 +02:00
Ricardo Rodriguez
7b7a8a4e17 Refactor iostreams includes (#8846)
* refactor iostreams includes

* restore ostream to MonomerInfo.cpp
2025-10-08 16:08:01 +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
Eisuke Kawashima
75f03412ef Modernize deprecated header inclusion (#3137) 2020-05-04 10:40:57 +02:00
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
Eisuke Kawashima
5cd27a242f Fix typo (#2862)
* Fix typo

* Reflect the comments

* Fix more typos
2019-12-31 06:43:27 +01:00
Brian Kelley
373a89021e Change boost int types to std types (#2233) 2019-01-22 17:45:03 +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
Nadine Schneider
0b8b6a3690 Some performance fixes for the new canonicalization
- handling molecules/proteins with multiple fragments
- add criteria for using special symmetry invariant
2015-04-15 18:42:29 +02:00
Brian Kelley
95a92282d1 Dictionary access is saniztized and optimized.
o rdkit gains a RDKit::common_properties namespace that contains common string value properties

 o Dict.h and below gain getPropIfPresent that attempts to retrieve a property and returns
  true/false on success or failure.  This is used to optimize access.

 o rdkit learns how to pass property keys by reference, not value.

A new namespace has been added to RDKit, common_properties
that contains the std::string values for commonly used
properties.  This helps to avoid typos in string values
but also avoids a creation of std::strings from character
values.  All accessors (has/get/clear and getPropIfPresent) now pass
the key by reference.

Additionally, getPropIfPresent removes the double lookup
of hasProp/getProp which can be a significant speedup
in the smiles and smarts parsers (10-20%)
2015-01-15 12:23:29 -05:00
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
9c1ee6c8fb get the new lapack-free version working on windows 2009-10-31 05:24:15 +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
029e08d6b4 merge in the changes from the 64 bit port branch r703:717 2008-06-11 05:01:17 +00:00
Greg Landrum
9c7f33a5c8 merge changes from QuerySerialization_6March2008 branch, revs 555:563, into the trunk; 2008-03-12 06:11:39 +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