Ricardo Rodriguez
7b7a8a4e17
Refactor iostreams includes ( #8846 )
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* refactor iostreams includes
* restore ostream to MonomerInfo.cpp
2025-10-08 16:08:01 +02:00
Ricardo Rodriguez
a4b63d7df5
Minor refactor of the python wrappers ( #8847 )
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* refactor python wrappers
* fix FilterHierarchyMatcher converted already registered warning
2025-10-05 09:42:31 +02:00
Ricardo Rodriguez
1201f214c4
One final round of mem errors ( #7943 )
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* fix descriptors
* fix filtercatalog wrapping
* fix Chem reaction enumeration
* register shared_ptr
* change order of declarations
* fixleaks in SimDivPickers
* Manage ptr arrays in ForceField/BFGSOpt
2024-10-29 06:46:43 +01:00
Eisuke Kawashima
11532089de
Run clang-format against cpp ( #4358 )
2021-10-20 04:25:27 +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
Greg Landrum
6cfc8f36a7
[WIP] Add Leader picker implementation ( #2724 )
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* initial commit of Roger's contrib
* add the new file to the headers list
* clang-format
* stub of the python wrapper
* code added for testing
* code added for testing
* add LeaderPicker.seq.h
* default pickSize value
* first crude python wrapper
* Add C++ tests for the LeaderPicker
combine the thread and non-thread versions
* that was not really a test
* support providing a functor from Python
* no longer need the .seq header
* temporarily disable the threaded version to allow CI runs to pass
* some refactoring and cleanup
2019-10-24 13:14:15 +02:00
Matt Swain
e57b7a9bc8
Use numpy not numeric for boost 1.65+ - fixes #1581 ( #1664 )
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boost python numeric no longer exists in boost 1.65, so check boost version and conditionally use boost python numpy.
2017-11-20 05:44:19 +01:00
Greg Landrum
f94e277856
another pass of clang modernize
2017-10-12 06:35:51 +02:00
Greg Landrum
87786c08b5
Merge branch 'master' into modern_cxx
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# Conflicts:
# .travis.yml
# Code/GraphMol/FileParsers/MolFileParser.cpp
# Code/GraphMol/FileParsers/MolFileStereochem.cpp
# Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp
# Code/GraphMol/MolAlign/testMolAlign.cpp
# Code/GraphMol/MolDraw2D/MolDraw2D.cpp
# Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp
# Code/GraphMol/QueryOps.cpp
# Code/GraphMol/ROMol.cpp
# Code/GraphMol/SmilesParse/test.cpp
# Code/GraphMol/Trajectory/Trajectory.cpp
# Code/GraphMol/Wrap/Atom.cpp
# Code/GraphMol/Wrap/Bond.cpp
# Code/GraphMol/new_canon.cpp
# Code/RDGeneral/testDict.cpp
# Code/SimDivPickers/Wrap/MaxMinPicker.cpp
2017-10-05 05:58:38 +02:00
Greg Landrum
96b092177e
[WIP] add threshold argument to maxmin picker ( #1587 )
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* add threshold argument
* expose the new options to python
not yet tested, but it at least compiles
* support threshold on the python side;
fix a bug with the way the threshold is returned
2017-09-26 12:49:33 -04:00
Greg Landrum
fd3524f77c
Optimization of the MaxMin diversity picker ( #1574 )
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* initial submission; needs review
* minor
* line endings
* remove cache functionality since it's now redundant
* add test data
* add a test
* changes from review
2017-09-17 09:13:14 -04:00
Greg Landrum
7c0bb0b743
clang-tidy output
2017-04-22 17:09:24 +02:00
Greg Landrum
ed62f46a4d
require numpy 1.7, not 1.8
2015-12-01 04:39:28 +01:00
Greg Landrum
79e1f8b1fa
compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10
2015-11-28 06:49:34 +01:00
Greg Landrum
d07f2ccd05
replace oldnumeric imports
2015-11-28 02:38:58 +01:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Brian Kelley
237861136b
Fixes more Boost warning suppression
2015-10-18 16:08:11 -04:00
Brian Kelley
daa7e62258
Fixes signed conversion issues (use rdcast)
2015-10-18 15:16:38 -04:00
Greg Landrum
7946261aae
Fixes #294
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also adds direct diversity picking using fingerprints from python (efficiency win)
2014-08-07 09:22:11 +02:00
Greg Landrum
d2fdb3d075
Fixes #294
2014-08-03 12:03:35 +02:00
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
b3f6b9376c
add seed options for MaxMinPicker
2010-04-07 19:29:23 +00:00
Greg Landrum
c9eb4e91e1
merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
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This removes the numeric python dependency and switches to relying on numpy.
current status of tests from branch: pass on lin32 and 64 and win32.
2008-07-05 07:42:38 +00:00
Greg Landrum
1e772eb335
merge in functionality for lazy picking (don't need to do the whole
...
distance matrix in advance) + initial picks (pick a set that's
diverse w.r.t. the ones passed in);
Throw ValueErrorExceptions instead of invariants on bad input.
2007-11-24 06:26:46 +00:00
Greg Landrum
3e6cb74075
cleanup and documentation changes
2007-11-14 06:09:52 +00:00
Greg Landrum
455d1a82f4
mostly refactoring. NOTE: This may not build as is.
2007-11-09 17:31:45 +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
