Greg Landrum 73d26036de Support enumerating some mol file features into MolBundles (#3257) ...

* backup

* compiles

* progress, but not there yet

* basics now working

* start towards adding another test

* test having two variation points

* add actual enumeration and the corresponding tests

* docs and cleanup

* cleanups to get the mac build working

* attempt to get win32 dll builds to work

* dlls are fun

* Add FixedMolSizeMolBundle class

* changes in response to review

Also: add warnings for bad input in ParseV3000Array

* a bit of refactoring

* additional testing

* does not work, backup

* LINKNODES work now

* cleanup

* allow silencing reaction validation warnings during initialization

* docs

* fix (and test) handling of empty enumerations

* silence warnings when doing alchemy

* first pass at a Python wrapper for the enumerator

* Add Java wrappers for MolBundle and the MolEnumerator

* cleanup some comment formatting

2020-07-11 12:54:23 +02:00

..

AlignTests.java

Branch/vf2 optimisations (#2500)

2019-06-30 04:49:24 +02:00

AromaticTests.java

Fixes #72

2013-08-25 06:36:10 +02:00

AtomPairsTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

AvalonLibTests.java

add java tests

2015-01-19 23:17:32 +01:00

BasicMolecule2Tests.java

Allow identification of chemistry problems (#2587)

2019-08-28 14:15:55 -07:00

BasicMoleculeTests.java

Allow identification of chemistry problems (#2587)

2019-08-28 14:15:55 -07:00

BitOpsTests.java

expose FPS functions to java; add tests for that (#897)

2016-05-02 14:39:48 -04:00

ChemAtomTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

ChemBondTests.java

add test for bond iterators

2014-05-22 10:32:46 +02:00

ChemReactionTests.java

Cleanup some unintended consequences of #2553 (#2735)

2019-10-25 04:31:06 +02:00

ChemSmartsTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

ChemTests.java

another clang-format run

2017-10-12 06:42:15 +02:00

ChemTransformsTests.java

update expected results in java

2015-04-10 09:29:26 +02:00

Chemv2Tests.java

Support using FreeType for text rendering (#3237)

2020-06-23 17:31:50 +02:00

ConformerTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

DescriptorTests.java

small changes in java wrappers

2013-10-23 08:09:18 +02:00

DistanceGeometryTests.java

fixes #2727 (#2728)

2019-10-19 09:07:54 -04:00

DiversityPickerTests.java

Fixes #2245 (#2250)

2019-01-31 00:03:39 -05:00

ErrorHandlingTests.java

Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)

2020-04-01 14:30:07 +02:00

FilterCatalogTests.java

Add threaded runner for the filter catalog (#2718)

2019-10-19 07:42:14 +02:00

FingerprintsTests.java

Cart fixes (#2462)

2019-05-27 14:29:09 +02:00

FMCSTests.java

Added AtomComparator.AtomCompareAnyHeavyAtom and test cases to FMCS code (#2656)

2019-10-03 17:19:22 +02:00

ForceFieldsTests.java

mmff into SWIG wrapper. first tests

2013-10-12 16:24:18 +02:00

GraphMolTest.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

GraphMolTestSuite.java

Java wrappers for Trajectory/Snapshot objects (#977)

2016-07-20 22:51:01 -04:00

HManipulationsTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

InchiTests.java

Unset executable flag

2019-10-10 20:18:43 +09:00

LipinskiTests.java

Exposes NumRotatableBondsOptions to java, adds tests

2016-03-17 10:14:20 -04:00

MemoryTests.java

Fix leak with renumberAtoms() in the SWIG wrappers (#1064)

2016-09-13 12:24:08 -04:00

MolEnumeratorTests.java

Support enumerating some mol file features into MolBundles (#3257)

2020-07-11 12:54:23 +02:00

MolHashTest.java

Fixes #2677 (#2687)

2019-10-03 18:07:26 -04:00

MolQueryTests.java

add basic java tests

2015-08-23 06:57:43 +02:00

MolStandardizeTest.java

Dev/GSOC2018_MolVS_Integration (#2002)

2018-09-28 11:24:25 +02:00

PDBTests.java

first java wrappers of pdb stuff

2013-10-11 18:06:09 +02:00

PicklingTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

RGroupDecompositionTests.java

Allow Java to see RGroup labels in the std::map wrapper. (#2681)

2019-10-03 16:52:01 +02:00

ScaffoldNetworkTests.java

Add a scaffold network implementation (#2911)

2020-02-11 08:21:01 -05:00

SequenceTests.java

add support the new sequence readers to wrappers (#1181) (#1221)

2016-12-21 04:42:17 +01:00

SmilesCreationTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

SmilesDetailsTests.java

refactoring the SMILES parser to make it more efficient

2012-08-28 04:01:49 +00:00

SmilesTests.java

Added rankAtoms to ROMol wrapper and added Java test case (#1540)

2019-06-07 15:57:22 +02:00

SubstructLibraryTests.java

Exposes substructlibrary to swig (#2337)

2019-03-12 16:35:22 +01:00

SuppliersTests.java

Fix a copy-paste bug in the Java tests

2019-03-18 05:56:12 +01:00

TautomerQueryTests.java

Tautomer search (#3205)

2020-06-24 17:27:40 +02:00

TrajectoryTests.java

Fix Java Trajectory Test

2016-11-15 14:51:05 +00:00

WrapperTests.java

- added SWIG Java wrappers for ResonanceMolSupplier and

2015-11-02 22:45:41 +00:00