25 Commits

Author SHA1 Message Date
Ricardo Rodriguez
1201f214c4 One final round of mem errors (#7943)
* 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
27f711a658 Run clang-tidy (readability-braces-around-statements) (#4977)
https://github.com/rdkit/rdkit/pull/3024#discussion_r526549843
2022-03-10 08:00:10 +01:00
Eisuke Kawashima
013ba4f21d Run clang-tidy (modernize-use-override) (#4251) 2021-07-01 05:18:56 +02:00
Eisuke Kawashima
78aac3c1bc Run clang-format against header files (#4143) 2021-06-08 07:57:51 +02:00
Eisuke Kawashima
e86e2c1d5d Modernization: use nullptr (#3143) 2020-05-25 09:40:01 +02:00
Greg Landrum
ec366c1ab7 Dev/pvs studio cleanups2 (#2877)
* a round of cleanups courtesy of PVS studio

* add a test to make sure that a warning is a false alarm

* bug fix

* Fix a UFF bug

* more PVS studio cleanups

* next round of PVS studio cleanups

* completely remove the chances for that bug

* changes in response to review

* add an additional test
+ a bit of reformatting that snuck in
2020-01-22 15:10:58 +01:00
Greg Landrum
6cfc8f36a7 [WIP] Add Leader picker implementation (#2724)
* 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
Greg Landrum
ec31bea97b clang-tidy-7 pass (#2408) 2019-04-16 12:05:47 -04:00
Greg Landrum
4d14a819e6 Fixes #2245 (#2250)
* not yet done

* update docs, python tests, and the release notes

* updates in response to review
2019-01-31 00:03:39 -05:00
Greg Landrum
2738c35178 Fixes #1903 (#1971)
* Fixes #1903

* update SWIG bindings too
2018-07-25 09:14:17 +02:00
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
96b092177e [WIP] add threshold argument to maxmin picker (#1587)
* 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)
* 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
a19d6fec0b fixes #1421 (#1422)
* fixes #1421

* change suggested in review
2017-05-22 17:29:00 -04:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Riccardo Vianello
e6a1327822 Code/RDBoost/Exceptions.h moved to Code/RDGeneral 2015-03-16 21:40:40 +01:00
Greg Landrum
bf2416032e docstring cleanup 2012-01-07 15:10:42 +00:00
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
a3e6cb057e this is a mass of cleanup stuff; mostly line endings 2008-07-07 13:21:24 +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
75a79b6327 initial import 2006-05-06 22:20:08 +00:00