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 )
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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
Eisuke Kawashima
5cd27a242f
Fix typo ( #2862 )
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* 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 )
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* - 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 )
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* 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
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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
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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.
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(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
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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
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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
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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
