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48 Commits

Author SHA1 Message Date
David Cosgrove
07bcf45126 Use smart pointer for bits. (#7884) 
Add move c'tor/operator=.

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
 2024-10-05 07:30:55 +02:00
Greg Landrum
da6cd73168 Run clang-format across everything (#7849) 
* run clang-format-18 across Code/*.cpp and Code/*.h

* run clang-format-18 across External
 2024-09-26 13:39:02 +02:00
Anna Brünisholz
a06c921a79 Cleanup of Code/DataStructs (#7365) 
* for-loop modernization

* declaration and initialization together

* switch statements, min&max from std

* switch statement

* use of std min&max

* fixed unsigned int to int comparison

* implement switch statement

* fix unsigned int to int comparison

* revert previous mistake

* Update Code/DataStructs/DiscreteValueVect.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* implemented suggestions

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
 2024-04-21 06:41:52 +02:00
Greg Landrum
0147cd8201 Fixes #5210 (#5408) 
* revert duplicate chunk in release notes

* replace deprecated ifdefs
This one gets rid of USE_BUILTIN_POPCNT and RDK_THREADSAFE_SS
use RDK_OPTIMIZE_POPCNT or RDK_BUILD_THREADSAFE_SSS instead

* get rid of BUILD_COORDGEN_SUPPORT from ROMol.i

* fix a stupid typo

* update release notes
 2022-07-11 11:20:03 +02:00
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
Eisuke Kawashima
535d8a2f35 Avoid C preprocessor macros (#3138) 2020-05-05 08:08:20 +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
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
890886d770 speedup the NumBitsInCommon operation (#1785) 
* patch to speedup tanimoto calculation

* make it build on windows

* cleanup a bit

* followup from review
 2018-04-02 05:01:07 +02:00
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
7fa3cae4cd clear up a bunch of windows warnings (#1086) 2016-10-04 06:46:07 -04:00
Paolo Tosco
ae55c83fc2 - fixed a typo in Code/DataStructs/BitOps.cpp which caused the build 
to fail on Windows 64-bit
 2016-02-22 22:08:16 +00:00
Paolo Tosco
c27a2a317b - as the __popcnt64 builtin is not present on 32-bit Windows, the build 
failed; this commit fixes the problem using the __popcnt builtin on
  32-bit Windows
 2016-02-21 21:31:41 +00:00
Greg Landrum
f6db4aaab8 switch to using builtin_popcountll 2016-01-22 16:07:28 -05:00
Greg Landrum
9e9eaa729c make it possible to turn off the use of popcnt 2016-01-22 03:49:04 -05:00
Greg Landrum
2179db09e0 switch dice and tversky to popcntl too 2016-01-19 05:05:27 -05:00
Greg Landrum
2c4964eed3 switch to popcntl 2016-01-19 01:54:21 -05:00
Greg Landrum
4ae3318e45 speed up UpdateBitVectFromFPSText 2016-01-12 12:09:55 +01:00
Greg Landrum
7c0d4bdd89 add bitmap version of AllProbeBitsMatch() 2016-01-12 12:09:55 +01:00
Greg Landrum
16dc0cdc27 fix a typo when builtin_popcount is not being used 2016-01-12 12:09:55 +01:00
Greg Landrum
0532faee70 builds and passes tests on windows 2016-01-12 12:09:54 +01:00
Greg Landrum
72ab79508e add CalcBitmapPopcount() 2016-01-12 12:09:54 +01:00
Greg Landrum
0015f853ac systematize use of popcnt 2016-01-12 12:09:53 +01:00
Greg Landrum
6bd2c20ac0 all tests pass 2016-01-12 12:09:53 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Riccardo Vianello
7c346d7c2e Code/RDBoost/Exceptions.h moved to Code/RDGeneral 2015-03-16 22:31:48 +01:00
Greg Landrum
05840816cd Add Rogot Goldberg and AllBit similarity to C++ and the python wrapper. 
(contribution from Sereina Riniker)
 2013-01-08 15:10:51 +00:00
Greg Landrum
204029ce08 add another specialization to make this faster 2012-09-21 05:33:51 +00:00
Greg Landrum
c064c170a9 another attempt at an endian fix 2012-05-28 14:53:23 +00:00
Greg Landrum
b07a457a6c make tanimoto similarity calculations between explicit bit vects MUCH faster 2012-04-22 05:38:57 +00:00
Greg Landrum
2da097b95c fix some edge cases with FPS text and binary text for fingerprints 2012-01-10 03:47:23 +00:00
Greg Landrum
b6300a86fe support bit vects <-> byte strings 2012-01-08 06:12:47 +00:00
Greg Landrum
39e986b775 updates to docs and release notes 2012-01-07 06:53:11 +00:00
Greg Landrum
05bc49c452 support initializing from FPS text as well as creating it; add some tests 2011-12-20 05:24:06 +00:00
Greg Landrum
a574c1f017 add support for generating FPS-style hex strings 2011-12-18 14:20:00 +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
20096c76a9 refactoring of the BitVect interface to make capitalization consistent 
w/ the rest of the RDKit. i.e.: SetNumBits -> setNumBits
 2010-05-30 15:15:46 +00:00
Greg Landrum
9cabf87374 remove vflib from Jamfiles 
remove const specifiers from return values in DataStructs
add initial pass at query-query matching for Atoms and Bonds
fix and test for sf.net issu 2738320
add Mol.AddRecursiveQuery() method to Mol
 2009-06-29 11:47:38 +00:00
Greg Landrum
423433a3e4 support Tversky similarity for SparseIntVects 2009-06-18 14:37:03 +00:00
Greg Landrum
ba8454586b initial version of Tversky similarity (feature request 2015633) along with a bit of refactoring 
http://sourceforge.net/tracker/index.php?func=detail&aid=2015633&group_id=160139&atid=814653
 2008-07-11 11:13:03 +00:00
Greg Landrum
a73711e854 batch dos2unix conversion; untabify 2007-03-14 04:46:26 +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