Greg Landrum d3bf352940 add test for #611

2015-09-10 16:01:15 +02:00

..

test_data

add test for #611

2015-09-10 16:01:15 +02:00

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

- changed SDMolSupplier to be tolerant of spurious lines after

2015-05-10 22:54:30 +01:00

mol1.cdxml

initial import

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

Mol2FileParser.cpp

remove Atom::setMass()

2015-03-22 17:57:04 +01:00

mol.py

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00

MolFileParser.cpp

remove Atom::setMass()

2015-03-22 17:57:04 +01:00

MolFileStereochem.cpp

Fixes #611 (testing still required)

2015-09-10 15:52:20 +02:00

MolFileStereochem.h

update copyright statements

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

MolFileWriter.cpp

Merge branch 'newCanon' into master3

2015-04-10 10:25:47 +02:00

MolSupplier.h

- changed SDMolSupplier to be tolerant of spurious lines after

2015-05-10 22:54:30 +01:00

MolWriters.h

- modified Code/GraphMol/FileParsers/MolWriters.h to avoid memory corruption

2015-06-21 01:32:03 +01:00

PDBParser.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

PDBSupplier.cpp

mv PDBSupplier.h code to MolSupplier.h

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

PDBWriter.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

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

- changed SDMolSupplier to be tolerant of spurious lines after

2015-05-10 22:54:30 +01:00

SDWriter.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

SmilesMolSupplier.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

SmilesWriter.cpp

Fixes #488

2015-04-22 06:33:30 +02:00

TDTMolSupplier.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

TDTWriter.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

test1.cpp

cleanup a mistake

2015-02-21 14:51:03 +01:00

test_list.py

now all tests pass here as well

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

testMol2ToMol.cpp

Fixes #438

2015-02-21 14:20:47 +01:00

testMolSupplier.cpp

- changed SDMolSupplier to be tolerant of spurious lines after

2015-05-10 22:54:30 +01:00

testMolWriter.cpp

add test for #611

2015-09-10 16:01:15 +02:00

testTpls.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

TplFileParser.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

TplFileWriter.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00