Brian Kelley 0454492ebb Fix 2D/3D interpretation of V2000 ctabs (#2083) ...

* Fix 2D/3D interpretation of V2000 ctabs

* Remove debugging statements

* Apply fix to V3000 molblock

* Add 3D pretending to be 2D test case

* Fix for review comments.

2018-10-03 21:05:33 +02:00

..

test_data

Enhanced stereo read/write support in SDF files. (#2022)

2018-09-26 15:44:23 +02:00

testExecs

initial import

2006-05-06 22:20:08 +00:00

catch_tests.cpp

add export flags for the MolStandardize library (#2072)

2018-09-29 07:43:07 +02:00

CMakeLists.txt

Enhanced stereo read/write support in SDF files. (#2022)

2018-09-26 15:44:23 +02:00

FileParsers.h

enable SVG parsing from Python (#2045)

2018-09-17 20:20:21 +02:00

FileParserUtils.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

ForwardSDMolSupplier.cpp

Cleanup a bunch of compiler warnings (#1697)

2017-12-22 12:59:52 +01:00

MaeMolSupplier.cpp

Add initial Maestro format Supplier using maeparser library (#1872)

2018-06-02 12:24:03 +02:00

mol1.cdxml

initial import

2006-05-06 22:20:08 +00:00

Mol2FileParser.cpp

allow the cleanup step of Mol2 parsing to be disabled (#1898)

2018-06-09 05:44:10 +02:00

mol.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

MolFileParser.cpp

Fix 2D/3D interpretation of V2000 ctabs (#2083)

2018-10-03 21:05:33 +02:00

MolFileStereochem.cpp

Fixes #1615 (#1797)

2018-04-04 10:43:34 +02:00

MolFileStereochem.cpp.hold

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

MolFileStereochem.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

MolFileWriter.cpp

Enhanced stereo read/write support in SDF files. (#2022)

2018-09-26 15:44:23 +02:00

MolSupplier.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

MolWriters.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

PDBParser.cpp

Treat bonds in PDB explicitly, but make blacklisted ones zero-order. (#1658)

2018-02-10 06:22:47 +01:00

PDBSupplier.cpp

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-15 06:53:31 +01:00

PDBWriter.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

ProximityBonds.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

ProximityBonds.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

SDMolSupplier.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

SDWriter.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

SequenceParsers.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

SequenceParsers.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

SequenceWriters.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

SequenceWriters.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

SmilesMolSupplier.cpp

Make the defaults for some functions less error prone. (#1690)

2017-12-22 08:09:36 -05:00

SmilesWriter.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

SVGParser.cpp

add export flags for the MolStandardize library (#2072)

2018-09-29 07:43:07 +02:00

TDTMolSupplier.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

TDTWriter.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

test1.cpp

fixes #2000 (#2001)

2018-08-12 17:10:09 -04:00

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

testExtendedStereoParsing.cpp

Enhanced stereo read/write support in SDF files. (#2022)

2018-09-26 15:44:23 +02:00

testMol2ToMol.cpp

allow the cleanup step of Mol2 parsing to be disabled (#1898)

2018-06-09 05:44:10 +02:00

testMolSupplier.cpp

fix some problems caused by #1874 (#1907)

2018-06-09 06:58:48 +02:00

testMolWriter.cpp

actually run the SmilesWriterNoNames() test (#2067)

2018-09-28 07:47:30 +02:00

testSequence.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

testTpls.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

TplFileParser.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

TplFileWriter.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00