Greg Landrum 8e731f9e70 move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code; ...

At some point the BalabanJ calculation, still in MolDiscriminators.cpp, should be 
moved to MolDescriptors.

2009-04-10 04:09:49 +00:00

..

test_data

support parity with implicit hs

2009-01-26 05:56:28 +00:00

testExecs

initial import

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

FileParsers.h

make kekulization optional for mol file writing; fix and test issue 2692246

2009-03-18 18:55:46 +00:00

Jamfile

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

mol1.cdxml

initial import

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

Mol2FileParser.cpp

fix issue 2727976

2009-04-03 09:11:43 +00:00

mol.py

initial import

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

MolFileParser.cpp

prelim parity handling, no testing yet

2009-01-20 06:40:36 +00:00

MolFileStereochem.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

MolFileStereochem.h

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

MolFileWriter.cpp

make kekulization optional for mol file writing; fix and test issue 2692246

2009-03-18 18:55:46 +00:00

MolSupplier.h

support taking streams in ctors for suppliers

2008-07-07 05:29:54 +00:00

MolWriters.h

allow _Names to be left out of Smiles writer output (sf.net feature request 2039278)

2008-08-12 19:25:38 +00:00

SDFileParser.cpp

- Expand availability of the protrude distance measure.

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

SDMolSupplier.cpp

make the len() operation of SDMolSuppliers faster; start thinking about making SDView4 useable

2009-04-05 18:45:57 +00:00

SDWriter.cpp

Modify suppliers and parsers so that they don't throw

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

SmilesMolSupplier.cpp

fix another boundary case connected with issue 2632960

2009-03-04 13:43:22 +00:00

SmilesWriter.cpp

allow _Names to be left out of Smiles writer output (sf.net feature request 2039278)

2008-08-12 19:25:38 +00:00

TDTMolSupplier.cpp

support taking streams in ctors for suppliers

2008-07-07 05:29:54 +00:00

TDTWriter.cpp

Modify suppliers and parsers so that they don't throw

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

test1.cpp

make kekulization optional for mol file writing; fix and test issue 2692246

2009-03-18 18:55:46 +00:00

test_list.py

now all tests pass here as well

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

testMol2ToMol.cpp

fix issue 2727976

2009-04-03 09:11:43 +00:00

testMolSupplier.cpp

fix another boundary case connected with issue 2632960

2009-03-04 13:43:22 +00:00

testMolWriter.cpp

add a few simple tests for the mol file parity handling

2009-01-21 06:05:13 +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