Greg Landrum 7e0916f7b3 additional tests for sf.net bug 1934360. ...

fix and test bug 1940646.
a bit of refactoring of the aromaticity code

2008-04-12 13:48:46 +00:00

..

test_data

further progress towards supporting MDL mol file queries (sf.net issue 1756962)

2008-02-26 18:06:20 +00:00

testExecs

initial import

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

FileParsers.h

- Expand availability of the protrude distance measure.

2007-08-11 16:22:42 +00:00

Jamfile

mostly working under linux... iterate back to windows

2008-02-13 05:36:48 +00:00

mol1.cdxml

initial import

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

mol.py

initial import

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

MolFileParser.cpp

change the way we handle atom-list queries so that they can be properly translated to SMARTS... test that

2008-04-10 19:07:18 +00:00

MolFileStereochem.cpp

we should be able to generate mol files even without reasonable conformers

2008-02-29 07:47:16 +00:00

MolFileStereochem.h

merge the changes from the CanonicalizerRework30Nov branch in.

2008-01-30 14:53:04 +00:00

MolFileWriter.cpp

additional tests for sf.net bug 1934360.

2008-04-12 13:48:46 +00:00

MolSupplier.h

add getItemText() method to the suppliers and expose this in the wrappers

2007-10-09 05:22:26 +00:00

MolWriters.h

support direct passing of streams

2006-11-19 06:46:58 +00:00

SDFileParser.cpp

- Expand availability of the protrude distance measure.

2007-08-11 16:22:42 +00:00

SDMolSupplier.cpp

Modify suppliers and parsers so that they don't throw

2008-04-09 03:33:49 +00:00

SDWriter.cpp

Modify suppliers and parsers so that they don't throw

2008-04-09 03:33:49 +00:00

SmilesMolSupplier.cpp

not properly setting eof after going backwards and then re-hitting eof.

2008-04-10 06:08:18 +00:00

SmilesWriter.cpp

Modify suppliers and parsers so that they don't throw

2008-04-09 03:33:49 +00:00

TDTMolSupplier.cpp

Modify suppliers and parsers so that they don't throw

2008-04-09 03:33:49 +00:00

TDTWriter.cpp

Modify suppliers and parsers so that they don't throw

2008-04-09 03:33:49 +00:00

test1.cpp

change the way we handle atom-list queries so that they can be properly translated to SMARTS... test that

2008-04-10 19:07:18 +00:00

test_list.py

TPL reading is now getting close to being done

2007-03-03 06:38:03 +00:00

testMolSupplier.cpp

Modify suppliers and parsers so that they don't throw

2008-04-09 03:33:49 +00:00

testMolWriter.cpp

MolFileParser: move the chirality setting inside the sanitization test

2006-12-21 04:45:37 +00:00

testTpls.cpp

further work on the TPL reader/writer

2007-03-04 16:22:11 +00:00

TplFileParser.cpp

Modify suppliers and parsers so that they don't throw

2008-04-09 03:33:49 +00:00

TplFileWriter.cpp

Modify suppliers and parsers so that they don't throw

2008-04-09 03:33:49 +00:00