Commit Graph

21 Commits

Author SHA1 Message Date
Greg Landrum
ec31bea97b clang-tidy-7 pass (#2408) 2019-04-16 12:05:47 -04:00
Riccardo Vianello
c19ebb9c56 don't use a ctab as input for the computation of 2D coordinates (#2255)
* don't use a ctab as input for the computation of 2D coordinates

Fix GitHub issue 1062.

* make sure that the output 2D coordinates are ordered correctly
2019-02-25 12:39:01 -05:00
Ric
a6b26253ff Fix (most of) mem problems (#2123)
* do not use new on loggers

* del pointers in testDistGeom

* Update Dict hasNonPOD status on bulk update

* delete new Dicts in memtest1.cpp

* fixes in MolSuppliers and testFMCS

* PeriodicTable singleton as unique_ptr

* fix EEM_arrays leak

* fix leaks in testPBF

* fix ParamCollection leak in test UFF

* fix leaks in MMFF

* clear prop dict before read in in pickler

* fix leaks in testFreeSASA

* fix leaks in test3D

* modernize Dict.h & SmilesParse.cpp

* fix leaks in testQuery

* fix leaks in testCrystalFF

* fix leaks in cxsmilesTest

* fix leaks in Catalog & mol cat test

* fix leaks in ShapeUtils & tests

* fix leaks in testSubgraphs1

* fix leaks testFingerprintGenerators

* fix leaks in Catalog/FilterCatalog

* fix leaks in graphmolqueryTest

* these changes reduce bison parse leaks

* fixed leaks in testChirality.cpp

* fix leaks + 2 tests in testMolWriter

* fix 4m leaks in substructLibraryTest

* small improvements to molTautomerTest; still leaks

* fix leaks in testRGroupDecomp

* fix leaks in test; parser still leaks

* fix leaks in itertest

* fix 4m leaks in testDepictor

* fixes in smatest; still leaking due to parser

* fixes in testSLNParse; still leaking due to parser

* flex/bison: always add atoms with ownership; smarts error cleanup

* fix leaks in testReaction

* fix leaks in testSubstructMatch

* fix leaks in resMolSupplierTest

* fix leaks in testChemTransforms + bug in ChemTransforms

* fix leaks in testPickler

* fix leaks in testMolTransform

* fix leaks in testFragCatalog

* fix leak in testSLNParse. Still leaks due to Smiles

* fixed most leaks in testMolSupplier

* pre bison fix

* fix some atom & bond parse problems; others still fail

* bison smiles & smarts, atoms & bonds more or less fixed

* fix leaks in molopstest.cpp

* fix leaks in testFingerprints, MACCS.cpp & AtomPairs.cpp

* fix leaks in moldraw2Dtest1

* fix leaks in testDescriptors

* fix leaks in testInchi

* fix leaks in testUFFForceFieldHelpers

* fix leaks in hanoiTest & new_canon.h

* fix leaks in testMMFFForceField

* fix leaks in graphmolTest1

* fix leaks in testMMFFForceFieldHelpers

* fix leaks in testDistGeomHelpers

* fix leaks in testMolAlign

* initialize occupancy & temp facto with default values

* fix leak in TautomerTransform

* updated suppressions

* fix testStructChecker

* fix logging & py tests

* fix TautomerTransform class/struct issue

* remove misplaced delete in testSLNParse

* deinit in testAvalonLib1

* fix Avalon-triggered(?) bug in StructChecker/Pattern.cpp

* fix random testMolWriter/Supplier fails

- diversify output file names to avoid clashing.
- unify Writers close/destruct behavior.
- flushing/closing in tests.

* use reset in FFs Params.cpp

* comments on testMMFFForceField

* unrequired 'if's added to mol suppliers

* correct cast in FilterCatalog.h

* use unique_ptr in MACCS Patterns

* remove unrequred if in new_canon

* update & move suppressions
2018-10-29 14:33:26 +00:00
Paolo Tosco
f7c888844d moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074) 2018-10-11 17:35:23 -04:00
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
f94e277856 another pass of clang modernize 2017-10-12 06:35:51 +02:00
Greg Landrum
e04aed8ea8 another batch of warnings squashed 2016-03-30 13:44:21 +02:00
Paolo Tosco
f270eb810b - modified AvalonTools test which failed to run under Windows 2016-02-21 21:48:34 +00:00
Greg Landrum
489dbfbc9a add a test for initstruchk, fix an input problem 2015-11-29 05:09:39 +01:00
Greg Landrum
e6ae45c3e4 verify that the ROMol form works too 2015-01-19 23:17:18 +01:00
Greg Landrum
f9ee84c7f3 robustify tests a bit more 2015-01-19 23:17:06 +01:00
Greg Landrum
c420171920 more on #408: add initial python wrapper and some crude tests 2015-01-19 23:16:57 +01:00
Greg Landrum
e345038b25 initial version of #408; more testing and addition to the wrappers needed 2015-01-19 23:16:47 +01:00
Greg Landrum
42dab414ee first pass 2014-11-13 06:23:46 +01:00
Greg Landrum
15abf827c1 fix a typo in the avalontools tests 2014-10-04 04:33:31 +02:00
Greg Landrum
9fcb5d09a5 part of fixing #336 (when conformers are present, pass them through unmodified to the avalon toolkit) 2014-10-02 05:39:41 +02:00
Greg Landrum
b8586a75fe ensure the avalon tests pass on windows (note: this does require changes to the avalon toolkit source) 2014-05-01 09:56:16 +01:00
Greg Landrum
6c354852d1 small cleanups 2013-11-07 10:57:18 +01:00
Greg Landrum
5e58c49d35 update tests to match expectations for v1.0 of the avalon tools 2012-11-18 05:26:14 +00:00
Greg Landrum
3ee4f223a8 update tests to match expectations for v1.0 of the avalon tools 2012-11-18 05:25:23 +00:00
Greg Landrum
2575bfbfb6 initial addition of avalontoolkit support 2011-12-23 06:17:39 +00:00