Greg Landrum 4d14a819e6 Fixes #2245 (#2250) ...

* not yet done

* update docs, python tests, and the release notes

* updates in response to review

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

..

test_data

Fixes #2229 (#2235)

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

testExecs

initial import

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

catch_tests.cpp

Fixes #2229 (#2235)

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

CMakeLists.txt

Support for parsing/writing SGroups in SD Mol files. (#2138)

2019-01-22 15:42:27 +01:00

FileParsers.h

Fixes #2245 (#2250)

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

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

Update build rules for coorgen & maeparser (#2184)

2019-01-06 06:28:00 +00:00

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

Support for parsing/writing SGroups in SD Mol files. (#2138)

2019-01-22 15:42:27 +01:00

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

Fixes #2229 (#2235)

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

MolSGroupParsing.cpp

Support for parsing/writing SGroups in SD Mol files. (#2138)

2019-01-22 15:42:27 +01:00

MolSGroupParsing.h

Support for parsing/writing SGroups in SD Mol files. (#2138)

2019-01-22 15:42:27 +01:00

MolSGroupWriting.cpp

Support for parsing/writing SGroups in SD Mol files. (#2138)

2019-01-22 15:42:27 +01:00

MolSGroupWriting.h

Support for parsing/writing SGroups in SD Mol files. (#2138)

2019-01-22 15:42:27 +01:00

MolSupplier.h

Fixes #1903 (#1971)

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

MolWriters.h

Fix (most of) mem problems (#2123)

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

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

Fix (most of) mem problems (#2123)

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

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

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

SDMolSupplier.cpp

Fix (most of) mem problems (#2123)

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

SDWriter.cpp

Fix (most of) mem problems (#2123)

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

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

Fix (most of) mem problems (#2123)

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

SmilesWriter.cpp

Fix (most of) mem problems (#2123)

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

SVGParser.cpp

add export flags for the MolStandardize library (#2072)

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

TDTMolSupplier.cpp

Fix (most of) mem problems (#2123)

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

TDTWriter.cpp

Fix (most of) mem problems (#2123)

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

test1.cpp

Support for parsing/writing SGroups in SD Mol files. (#2138)

2019-01-22 15:42:27 +01:00

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

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

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

testMolSupplier.cpp

Support for parsing/writing SGroups in SD Mol files. (#2138)

2019-01-22 15:42:27 +01:00

testMolWriter.cpp

Fixes #2229 (#2235)

2019-01-22 10:53:48 -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

clang-tidy output

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

TplFileWriter.cpp

clang-tidy output

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