17 Commits

Author SHA1 Message Date
Greg Landrum
86141183c1 Moving towards getting all tests to pass when using the new stereo code (#8409)
* Fixes #8379

* check in some working tests

* test passes

* test passes

* test passes

* test passes

* test passes

* ensure that the invariants flush the streams on failure

* tests pass

* test passes

* tests pass

* tests pass

* tests pass

* tests pass

* tests pass

* tests pass

* tests pass

* tests pass

* tests pass

* tests pass

* tests pass

* tests pass

* tests pass

* tests pass

* Fixes #8391

* tests pass

* fix a test with legacy
not clear why this was not causing problems before

* make a test work

* Fixes #8396

* gcc builds work

* fingerprint tests pass

* mention backwards incompatible change

* fix a problem with FindMolChiralCenters

* more testing details

* enable the test status output

* Fixes #8432

fix a bug in double-bond stereo handling for template matching

* all depictor tests pass

* use the new-stereo chiral ranks in the depiction code

* always assign new-stereo chiral ranks

* make _ChiralAtomRank a computed property
This is analogous to _CIPRank

* tweak to the way the atom ordering is computed for 2D coordinate generation

* update two expected results

* backup

* response to review

* tests pass

* tests pass

---------

Co-authored-by: = <=>
2025-04-15 14:00:32 +02:00
Hussein Faara
44364fd982 remove no-op macros and dead code (pt 4) (#8037)
* remove no-op macros and dead code (pt 4)

* review comments
2025-01-26 07:49:50 +01:00
Greg Landrum
fbb1e6baaa Add v2 API to FileParsers (#7077)
* basic approach to v2api

* does not work, backup commit

* well, that now compiles

* cleaner

* more cleanup and testing

* get the SWIG wrappers to build

* swig wrappers now build

* switch back to using references to default values

* adjust to new catch version

* move the implementation to v2 and call it from v1

* update the parameter object too

* move debugParse down

* a couple of review changes

* make v2 naming consistent with Python

* first pass at v2 for the ctab parsers

* move a the writing functionality to a different header

this is just an organizational thing at the moment; we still import the writers header in the parsers header so as to not break code

* do v2 of the tpl parser

* fix missing dependency

* Mol2 parser

* move over the XYZ parser

* switch over the PDB parsers too

* get mac and java builds working (hopefully)
2024-01-28 05:11:54 +01:00
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
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
e8e86a5f41 allow the cleanup step of Mol2 parsing to be disabled (#1898)
* allow the cleanup step of Mol2 parsing to be disabled

* reformatting

* add the file...
2018-06-09 05:44:10 +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
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
e37296d7c7 post review 2015-11-14 08:08:14 +01:00
Brian Kelley
54311dff9c Suppresses warnings in tests 2015-10-18 16:09:58 -04:00
Greg Landrum
8846f4dbee Fixes #438 2015-02-21 14:20:47 +01:00
malteseunderdog
9e6f68255f Removed some superfluous changes (was including SmilesParse for
visual testing, extra whitespace etc.)
2013-10-05 11:16:28 +01:00
malteseunderdog
83ada4c9ce Fixed GitHub Issue #114
https://github.com/rdkit/rdkit/issues/114
2013-10-05 11:10:32 +01:00
Greg Landrum
82129c3e13 fix and test Issue3399798 2011-08-30 09:13:07 +00:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
14b4f70af2 fix issue 2727976 2009-04-03 09:11:43 +00:00
Greg Landrum
cfc3fcbd08 merge sybyl file parsers into trunk. These are revs831:895 from the branch 2008-11-25 06:04:17 +00:00