Commit Graph

18 Commits

Author SHA1 Message Date
Greg Landrum
ec31bea97b clang-tidy-7 pass (#2408) 2019-04-16 12:05:47 -04:00
Greg Landrum
bebf0c9002 Allow converting mol blocks directly to InChI (#2262)
* basics of enabling molblock -> InChI

* first pass at python wrapper

* test that options work
2019-02-13 09:43:02 -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
Greg Landrum
e8c46ca2a9 Fix/github1810 (#1811)
* Fixes #1810
There's still a problem with stereo atoms (see the commented out test),
but this takes care of the basics and that's up next.

* clean up that last problematic bit.
Still needs all tests to run

* this seems to be a necessary workaround for problems with VS2017.
It's a bit ugly, but shouldn't have any performance impact, so I'm not
going to get too worked up.

* This set of changes alters what we get for some of the InChI test cases.
Adjust for that.
2018-04-11 04:48:16 +02:00
Greg Landrum
650ad9e4f3 Add MolToInchiKey function() (#1784) 2018-03-23 15:54:06 -04:00
Greg Landrum
108d84ab1e Switch from boost::thread to std::thread (#1745)
* boost::thread mostly gone... still need to get rid of once
everything compiles

* replace boost::call_once

* remove link-time dependency on boost::thread

* first pass at using async

* switch to using async everywhere
2018-02-22 03:43:07 +01:00
Greg Landrum
4160d20fdc Fixes github #1572 (#1573)
* Fixes #1572
initial pass

* one more cleanup; adjust expected results for the python unit tets
2017-09-15 12:59:26 -04:00
Greg Landrum
954411f9ea Fixes #614 2015-09-20 04:26:08 +02:00
Greg Landrum
3937182db7 Fixes #562 2015-08-13 13:54:23 +02:00
Greg Landrum
26db26e931 add a final test for #437 2015-04-19 06:21:38 +02:00
Greg Landrum
ca0c495676 this is the fix for #437
inchi tests now pass, the rest still need to be checked
2015-02-20 06:27:13 +01:00
Greg Landrum
170205afe5 Fixes #296 2014-08-14 05:38:17 +02:00
Greg Landrum
246e300784 Fixes #68
Note that the molecules that are produced are still definitely
  not chemically sensible, but the InChI processing at least
  no longer hangs
2013-08-09 05:50:39 +02:00
Greg Landrum
0407268aa8 Fixes #67
this stereochemistry case is not correctly handled, but at least it
no longer generates a seg fault
2013-07-21 17:51:44 -04:00
Greg Landrum
f97705c7f2 Fixes #40 2013-06-07 06:59:04 +02:00
Greg Landrum
f467bdad9a fix problem caused by github-8 fix 2013-03-14 06:23:13 +00:00
Greg Landrum
8ff0480194 fix and test github issue 3: problems with inchi generation 2013-02-13 03:33:52 +00:00
Greg Landrum
6cfd347eaf make the inchi code thread safe 2012-03-10 05:40:53 +00:00