Ricardo Rodriguez
92d5d2c657
Refactor to stop using iterator definitions in types.h ( #9275 )
...
* clean up iterator defs in types.h
* do not use auto for inline constexpr
* restore undef max,min
* restore types.h declarations
2026-05-21 19:19:38 +02:00
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
