Greg Landrum 2ee798ddca Add support for the rest of the v3000 atom properties (#3007) ...

* Add convenience functions for generating v3K mol blocks and mol files

* first pass at parsing/writing the remaining atom properties from the CTAB spec

* handle SUBST

* write out the bond props that were being read but not written

* add an additional test

* fix a couple of problems caught in review

2020-03-14 04:58:07 +01:00

..

sgroup_test_data

Add a read-only Python wrapper for SGroups (#2343)

2019-03-15 08:50:32 -04:00

test_data

Rework MaeMolSupplier, fix #2617 (#2620)

2019-12-03 15:04:23 +01:00

testExecs

Unset executable flag

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

catch_main.cpp

Parse and handle the stereoCare or STBOX flags in CTABs (#2917)

2020-02-03 15:55:57 -05:00

CMakeLists.txt

Parse and handle the stereoCare or STBOX flags in CTABs (#2917)

2020-02-03 15:55:57 -05:00

file_parsers_catch.cpp

Add support for the rest of the v3000 atom properties (#3007)

2020-03-14 04:58:07 +01:00

FileParsers.h

Add support for the rest of the v3000 atom properties (#3007)

2020-03-14 04:58:07 +01:00

FileParserUtils.h

Add RDKIT_FILEPARSERS_EXPORT to finishMolProcessing (#2551)

2019-07-28 06:26:25 +02:00

ForwardSDMolSupplier.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

MaeMolSupplier.cpp

Fix a hang when trying to read mols from a directory not a file on linux (#2983)

2020-03-09 15:27:58 +01:00

mol1.cdxml

Unset executable flag

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

Mol2FileParser.cpp

cleanup of the SMILES/SMARTS parsing and writing code (#2912)

2020-01-29 15:13:39 +01:00

mol.py

Remove a bunch of Python2-related warts (#2315)

2019-03-06 20:43:49 -05:00

MolFileParser.cpp

Add support for the rest of the v3000 atom properties (#3007)

2020-03-14 04:58:07 +01:00

MolFileStereochem.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

MolFileStereochem.cpp.hold

Fix typo (#2862)

2019-12-31 06:43:27 +01:00

MolFileStereochem.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

MolFileWriter.cpp

Add support for the rest of the v3000 atom properties (#3007)

2020-03-14 04:58:07 +01:00

MolSGroupParsing.cpp

Fix typo [ci skip]

2019-10-17 17:45:50 +09:00

MolSGroupParsing.h

rename SGroup -> SubstanceGroup (#2375)

2019-03-30 14:53:24 -04:00

MolSGroupWriting.cpp

rename SGroup -> SubstanceGroup (#2375)

2019-03-30 14:53:24 -04:00

MolSGroupWriting.h

rename SGroup -> SubstanceGroup (#2375)

2019-03-30 14:53:24 -04:00

MolSupplier.h

Fix a hang when trying to read mols from a directory not a file on linux (#2983)

2020-03-09 15:27:58 +01:00

MolWriters.h

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

PDBParser.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

PDBSupplier.cpp

Fix a hang when trying to read mols from a directory not a file on linux (#2983)

2020-03-09 15:27:58 +01:00

PDBWriter.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

ProximityBonds.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

ProximityBonds.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

SDMolSupplier.cpp

Fix a hang when trying to read mols from a directory not a file on linux (#2983)

2020-03-09 15:27:58 +01:00

SDWriter.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

SequenceParsers.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

SequenceParsers.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

SequenceWriters.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

SequenceWriters.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

SmilesMolSupplier.cpp

Fix a hang when trying to read mols from a directory not a file on linux (#2983)

2020-03-09 15:27:58 +01:00

SmilesWriter.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

SVGParser.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

TDTMolSupplier.cpp

Fix a hang when trying to read mols from a directory not a file on linux (#2983)

2020-03-09 15:27:58 +01:00

TDTWriter.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

test1.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

testExtendedStereoParsing.cpp

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

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

testMol2ToMol.cpp

Build warnings revisited (#2318)

2019-03-08 16:42:54 +01:00

testMolSupplier.cpp

Fix a hang when trying to read mols from a directory not a file on linux (#2983)

2020-03-09 15:27:58 +01:00

testMolWriter.cpp

Fixes #2229 (#2235)

2019-01-22 10:53:48 -05:00

testPropertyLists.cpp

Parse and handle the stereoCare or STBOX flags in CTABs (#2917)

2020-02-03 15:55:57 -05:00

testSequence.cpp

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

testTpls.cpp

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

TplFileParser.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

TplFileWriter.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

XYZFileWriter.cpp

Support XYZ format for output (#2498)

2019-07-12 05:26:42 +02:00