Greg Landrum e4cfc340a4 support white and black lists for getMolFragsWithQuery

2014-03-25 08:18:30 -04:00

..

test_data

Fixes #234

2014-03-17 08:33:07 +01:00

testExecs

initial import

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

CMakeLists.txt

integrate Roger's bond-perception/assignment code

2013-09-30 05:11:31 +02:00

FileParsers.h

initial version from Jan Holst Jensen

2013-12-23 06:32:46 +01:00

FileParserUtils.h

Fixes #88

2013-08-21 20:45:54 +02:00

ForwardSDMolSupplier.cpp

support skip lines in ctabs;

2012-10-10 10:16:13 +00:00

mol1.cdxml

initial import

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

Mol2FileParser.cpp

rename makeAtomNumEqualsQuery() to makeAtomNumQuery()

2013-12-14 09:14:57 +01:00

mol.py

initial import

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

MolFileParser.cpp

Fixes #189

2014-03-13 05:23:56 +01:00

MolFileStereochem.cpp

Merge branch 'Issue194_V3000MolWriter'

2014-01-22 07:07:27 +01:00

MolFileStereochem.h

update copyright statements

2010-09-26 17:04:37 +00:00

MolFileWriter.cpp

Fixes #189

2014-03-13 05:23:56 +01:00

MolSupplier.h

remove more clang warnings

2013-12-02 04:46:46 +01:00

MolWriters.h

support forcing V3000 writing and kekulization in the SDWriter

2013-12-30 06:58:48 +01:00

PDBParser.cpp

Fixes #170

2013-12-01 06:35:01 +01:00

PDBSupplier.cpp

mv PDBSupplier.h code to MolSupplier.h

2013-09-29 15:54:16 +02:00

PDBWriter.cpp

remove a debugging output

2013-10-25 05:02:41 +02:00

ProximityBonds.cpp

Fixes #194

2014-01-15 03:19:26 -05:00

ProximityBonds.h

Fixes #194

2014-01-15 03:19:26 -05:00

SDMolSupplier.cpp

fix and test GitHub issue 19

2013-04-21 05:22:57 +00:00

SDWriter.cpp

support forcing V3000 writing and kekulization in the SDWriter

2013-12-30 06:58:48 +01:00

SmilesMolSupplier.cpp

fix a problem with stream state that occurs with g++ 4.6.0 (report and patch from Riccardo V.)

2011-08-15 05:40:34 +00:00

SmilesWriter.cpp

the mol writer should take const mols

2013-10-18 14:44:31 +01:00

TDTMolSupplier.cpp

add locale lock to mol2 and tdt parsers as well

2013-12-01 06:40:02 +01:00

TDTWriter.cpp

the mol writer should take const mols

2013-10-18 14:44:31 +01:00

test1.cpp

support white and black lists for getMolFragsWithQuery

2014-03-25 08:18:30 -04:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00

testMol2ToMol.cpp

Removed some superfluous changes (was including SmilesParse for

2013-10-05 11:16:28 +01:00

testMolSupplier.cpp

Fixes #88

2013-08-21 20:45:54 +02:00

testMolWriter.cpp

Fixes #189

2014-03-13 05:23:56 +01:00

testTpls.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

TplFileParser.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

TplFileWriter.cpp

update copyright statements

2010-09-26 17:04:37 +00:00