Commit Graph

95 Commits

Author SHA1 Message Date
Ric
6224a42516 Build warnings revisited (#2318)
* unused vars in bison parser cleanup

* initialization order in TopologicalTorsionGenerator

* unused params in SLN bison

* sln flex unused params

* throwing destructor in TDTWriter

* signed comparison in substructmethods

* unused input param in smiles/smarts bison

* unused ms param in sln bison

* signed comparison in FingerprintGenerator

* store return of fscanf in StructCheckerOptions

* unreferenced var in catch

* uninitialized value in FileParserUtils

* avoid override overload warning in MolDraw2DSVG

* non-final overrides in Validate.h

* unused static var in Avalon

* unused vars in catch blocks

* make AvalonTools avalonSimilarityBits & avalonSSSBits const int

* assert fscanf result in StructCheckerOptions
2019-03-08 16:42:54 +01:00
Brian Kelley
373a89021e Change boost int types to std types (#2233) 2019-01-22 17:45:03 +01:00
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
08844e8f3a Fixes #2115 (#2116)
* Fixes #2115

* update release notestoo
2018-10-17 07:11:17 -04:00
Ric
91008ff11d Address compile warnings & trivial improvements (#2097)
* Address compile warnings & trivial improvements

* revert unwanted initializers; use RDUNUSED_PARAM for unused params

* revert fix in testRDFcustom; marked with 'TO DO' comment
2018-10-12 06:39:32 -04:00
Paolo Tosco
f7c888844d moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074) 2018-10-11 17:35:23 -04:00
Greg Landrum
6782634bf8 Part of a fix for #1993 (#1994)
* add an additional equality test to testDatastructs
(can never have too many tests!)

* automatically run assignStereochemistry() for chiral fingerprints
This currently runs for the three FP types that support chirality: MFP, AP, and TT
2018-08-12 17:04:01 -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
0d7bb5796f Fixes #1793 (#1795)
A bit of reformatting too.
2018-04-02 05:02:15 +02:00
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
67bc7a647c merge on master; modernization needs to be repeated 2017-09-05 17:09:50 +02:00
Greg Landrum
3ddb54aeef Fix #1496 (#1517)
* switch from using `[D0]` to `[*]` to ensure single atom fragments are correctly handled in the pattern fingerprint;
Fixes #1496

* update expected reaction similarity results
2017-08-15 13:00:30 -04:00
Greg Landrum
915cf08faa run clang-format with c++-11 style over that 2017-04-22 17:19:10 +02:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
Greg Landrum
103a84da4d Fix/github879 (#1354)
* Fixes #879

* add warning to release notes
2017-03-08 23:17:04 -05:00
Greg Landrum
ec50bf6a9d Fix for github874 (#877)
* Fixes #874

* minor cleanup

* test for 874
2016-04-23 11:53:13 -04:00
Nadine Schneider
d3f9d7c6e1 RDKFingerprint: add an unfolded count-based version of the RDKFingerprint
- add a bitinfo map to the RDKFingerprint
- refactor some code to largely avoid code duplicates
2016-04-01 09:10:47 +02:00
Greg Landrum
7bef06ee55 forgot to test to see if we were matching the first element 2016-03-15 16:13:08 -07:00
Greg Landrum
f05f7b0f8f Fixes #811 , but still needs the full set of tests run 2016-03-15 02:44:42 -07:00
Greg Landrum
fe7f6b29df Fixes #695 2015-12-18 12:45:17 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
bd4aabb4b9 Fixes include typo (incude) 2015-10-18 16:41:32 -04:00
Brian Kelley
ccb703de38 Silences more test warnings 2015-10-18 16:39:20 -04:00
Brian Kelley
54311dff9c Suppresses warnings in tests 2015-10-18 16:09:58 -04:00
Greg Landrum
f48812238d Fixes #352 2014-10-20 05:23:38 +02:00
Greg Landrum
89729f8e2f Fixes #334 2014-09-17 21:52:13 +02:00
Greg Landrum
7fdac1f3a4 Fixes #295 2014-08-11 15:34:02 +02:00
Greg Landrum
7306903ef7 use boost::flyweight to ensure thread-safe construction of the pattern fingerprint queries 2014-05-08 04:27:06 +02:00
Greg Landrum
34ab68ca2a introduce QueryBond::QueryMatch, as with QueryAtoms;
all tests passing;
performance tests still needed
2014-05-07 05:29:25 +02:00
Greg Landrum
12a97b3bd2 fixes the bug, but probably drastically drops the screenout rate 2014-05-06 03:25:20 +02:00
Greg Landrum
9f11a37753 test multi-threaded use of the pattern fingerprint; this passes on the mac, but I am skeptical about it 2014-04-28 11:53:43 +02:00
Greg Landrum
40d19aad14 Fixes #251 2014-04-21 06:28:39 +02:00
Sereina Riniker
a0aece7204 option useCounts for Morgan fingerprints updated 2014-03-28 08:58:21 +01:00
Sereina Riniker
cc75d0d20d new option useCounts for Morgan fingerprints 2014-03-27 17:36:39 +01:00
Greg Landrum
9e1fb4d19a fix a typo causing problems with older vc++ versions 2014-02-25 05:19:55 +01:00
Greg Landrum
7ffd918143 Fixes #195 2014-01-16 01:52:58 -05:00
Greg Landrum
6dd83d03f6 Fixes #151 2013-11-10 06:50:10 +01:00
Greg Landrum
00d350c000 Fixes #151 2013-11-10 06:07:49 +01:00
Greg Landrum
99f90961d7 more help for gcc 4.1 2013-10-17 04:05:14 +02:00
Greg Landrum
2b91c62d23 githut 25 tests 2013-05-01 03:43:53 +00:00
Greg Landrum
159e36e5fd add support for including chirality in the AtomPairs and TopologicalTorsions descriptors 2013-04-07 23:39:30 +00:00
Greg Landrum
11e09f7d8b further fingerprint improvements;
remove unused arguments for the layered fingerprint
2013-03-28 03:54:13 +00:00
Greg Landrum
29e36be8b4 back to the original fp hashing scheme + atom degrees 2013-03-25 14:39:52 +00:00
Greg Landrum
e4798fa498 another pass at getting the path canonicalization working 2013-03-25 09:13:58 +00:00
Greg Landrum
b3aa7e0a4e new hashing algorithm for path-based fingerprints pass 1;
definitely some optimization work left to do, but this works and passes tests
2013-03-17 11:29:59 +00:00
Greg Landrum
d1cae9346f an initial version of the "atomBits" feature for RDKit fingerprints 2013-03-12 04:39:43 +00:00
Greg Landrum
357f41cc5f somewhat optimized version from Roger.
get the return vector the right size.
note: this still is not thread safe.
2013-02-10 04:18:19 +00:00
Greg Landrum
a597e0ac0a add C++ implementation of MACCS keys
(contribution from Roger Sayle)
2013-02-09 16:01:07 +00:00
Greg Landrum
2936cec6ff add fromAtoms support for RDKit and layered fingerprints 2012-09-13 04:34:43 +00:00
Greg Landrum
d84d5218a9 further layeredfp2 improvements 2012-07-09 05:19:33 +00:00