49 Commits

Author SHA1 Message Date
Ricardo Rodriguez
ccfb1fa688 ... and more mem errors fixed (#7924)
* fixleak in CIP labels catch test

* fix leak in Murtagh clustering

* do not leak writers in streambuf

* fix leaks in fingerprintgeneratorwrapper

* remove 'minor leak' comments
2024-10-25 07:01:34 +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
Ric
58d135a874 Reformat C/C++ code ahead of 2023.03 release (#6295)
* format files

* format template files too
2023-04-28 04:42:35 +02:00
Paolo Tosco
106e9f7c37 Normalize line endings in source code files (#4104)
* set all source code files to have native line endings

* normalized all source code line endings

Co-authored-by: Paolo Tosco <paolo.tosco@novartis.com>
2021-05-13 14:31:39 +02:00
Greg Landrum
c0a62388a2 switch to using target_compile_definitions instead of add_definitions (#3350)
* switch to using target_compile_definitions instead of add_definitions

* missed one
2020-08-21 04:49:07 +02:00
Greg Landrum
45bf58754a Cleanup some cmake dependencies (#3077)
* change minimal cmake version to a consistent 3.5

* progress towards a cleanup

* get the basic python deps working

* two more libs

* another round of changes
all tests pass at this point

* next round of changes
all tests pass at this point

* close to done
all tests pass

* very close

* almost done

* shift the RDBoost dependencies around a bit

* remove an extraneous python linkage
this is trying to get the mac builds working again

* Only link to python if it was built shared (#3091)

* change in response to review

Co-Authored-By: Ric <ricrogz@users.noreply.github.com>

* move that suppression of the maybe-uninitialized warning to BoostStartInclude.h

Co-authored-by: Brian Kelley <fustigator@gmail.com>
Co-authored-by: Ric <ricrogz@users.noreply.github.com>
2020-04-17 14:34:23 +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
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
Eisuke Kawashima
185ec927ab Unset executable flag 2019-10-10 20:18:43 +09:00
Greg Landrum
ec31bea97b clang-tidy-7 pass (#2408) 2019-04-16 12:05:47 -04:00
Brian Kelley
373a89021e Change boost int types to std types (#2233) 2019-01-22 17:45:03 +01:00
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
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
Greg Landrum
f600b0310c Merge branch 'master' into fix/numpy-cleanup 2015-12-01 02:31:38 +01:00
Greg Landrum
4b15857baa Remove a few changes that caused windows builds to fail 2015-11-29 12:28:00 +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
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
35e91e8b0e Silences unused variable 2015-10-18 21:17:55 -04:00
Brian Kelley
4f48557d4e Silences unused parameters 2015-10-18 16:39:29 -04:00
Brian Kelley
a146c3826a Remove unused variables/functions and register keyword 2015-10-18 10:01:00 -04:00
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +02:00
Greg Landrum
334aada835 merge 2014-03-28 04:56:21 -04:00
Greg Landrum
e566afff2f merge in Riccardo Vianello's changes to make it easier to build c++ programs using the RDKit with cmake 2011-08-07 16:34:42 +00:00
Greg Landrum
b993f89afe remove the bjam-based build system 2010-09-27 03:54:07 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
4db8233db6 sync with trunk 2010-09-10 05:12:41 +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
c7acbcb1c5 fix argument parsing problem on snow leopard 2010-08-15 06:13:34 +00:00
Greg Landrum
7dcb56d868 merge in changes from Gianluca Sforna 2010-07-12 04:12:39 +00:00
Greg Landrum
53485592ca builds on windows with visual studio; need to pass back to linux now 2009-10-01 13:35:48 +00:00
Greg Landrum
76297b0fff builds and passes tests on linux 2009-09-28 11:02:18 +00:00
Greg Landrum
f0b288cfed big changes again (repeat the 979, 980 disaster on the correct branch) 2009-02-04 20:13:44 +00:00
Greg Landrum
8b321cc5b4 fix 2318431: deprecation warnings from numpy 2008-11-21 05:55:08 +00:00
Greg Landrum
89a34d1a39 get this building on Darwin; NOTE: this may not work on win or linux yet 2008-09-03 19:24:35 +00:00
Greg Landrum
ac5a7d72c7 these are no longer needed 2008-07-07 06:36:34 +00:00
Greg Landrum
c9eb4e91e1 merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
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
26a4124ad9 remove files for old build system 2008-02-20 17:06:59 +00:00
Greg Landrum
d44f340db1 This setup now builds on windows, but almost certainly won't on linux... for that another iteration or so is going to be required. Checkin now to get that iteration started 2008-02-08 05:01:56 +00:00
Greg Landrum
430a83bd96 merge in the jamfiles from the bjam branch;
various and sundry minor code cleanups;
this probably does not yet build on windows... that is next
2007-11-23 15:55:30 +00:00
Greg Landrum
47d47a49d3 remove vestiges of old windows build system 2007-07-31 17:09:53 +00:00
Greg Landrum
db2bf1a975 fix a build-problem under recent versions of vc7 2007-01-06 08:56:23 +00:00
Greg Landrum
087132797e rename Clustering.c -> Clustering.cpp 2006-06-16 01:16:28 +00:00
Greg Landrum
3df7c30a9c if we're going to include RDBuild in setup.py, we need to adjust for the fact that the compiler will be g++, so the external stuff needs to be explicitly marked as being in C 2006-05-11 17:56:20 +00:00
Greg Landrum
8a19c38e21 - Get windows debug builds working
- Remove requirement that boost be in $RDBASE/External on windows (the BOOSTHOME environment variable is now required)
- fix dependencies

This builds on windows in debug mode now and most tests pass. There's a problem with PySVD in debug mode and for some reason the rdAlignments wrapper test fails; but these don't seem super important.

https://sourceforge.net/tracker/index.php?func=detail&aid=1485703&group_id=160139&atid=814650
2006-05-11 00:42:39 +00:00
Greg Landrum
62025a1d61 RDBuild really should be imported. 2006-05-11 00:12:55 +00:00
Greg Landrum
b87de75d56 get g++ out of the makefiles... use CXX instead 2006-05-09 23:20:26 +00:00
Greg Landrum
31b53a96d2 clean up some legacy cruft 2006-05-08 15:21:24 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00