Greg Landrum e37296d7c7 post review

2015-11-14 08:08:14 +01:00

..

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

rename some files

2015-09-09 10:29:19 +02:00

FileParsers.h

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

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

post review

2015-11-14 08:08:14 +01:00

mol.py

python3 portability fixes for pandas and the ipython notebook

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

MolFileParser.cpp

Switches to URANGE_CHECK when appropriate

2015-10-18 21:14:02 -04:00

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

post review

2015-11-14 08:08:14 +01:00

MolSupplier.h

- changed SDMolSupplier to be tolerant of spurious lines after

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

MolWriters.h

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

PDBParser.cpp

Fixes signed conversion issues (use rdcast)

2015-10-18 15:16:38 -04:00

PDBSupplier.cpp

mv PDBSupplier.h code to MolSupplier.h

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

PDBWriter.cpp

Suppresses Boost warnings

2015-10-18 13:41:03 -04:00

ProximityBonds.cpp

Remove unused variables/functions and register keyword

2015-10-18 10:01:00 -04:00

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

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

SequenceParsers.cpp

fix the problem with fasta input

2015-09-10 05:58:08 +02:00

SequenceParsers.h

documentation

2015-09-09 18:11:30 +02:00

SequenceWriters.cpp

Fixes sprintf not found on some gcc compiles

2015-10-12 08:43:41 -04:00

SequenceWriters.h

documentation

2015-09-09 18:11:30 +02:00

SmilesMolSupplier.cpp

Dictionary access is saniztized and optimized.

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

SmilesWriter.cpp

post review

2015-11-14 08:08:14 +01:00

TDTMolSupplier.cpp

Removes always true invariants

2015-10-18 21:16:51 -04:00

TDTWriter.cpp

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

test1.cpp

Silences warnings in tests

2015-10-18 21:20:11 -04:00

test_list.py

now all tests pass here as well

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

testMol2ToMol.cpp

post review

2015-11-14 08:08:14 +01:00

testMolSupplier.cpp

Remove unused variables/functions and register keyword

2015-10-18 10:01:00 -04:00

testMolWriter.cpp

Fix regressions occurring when building with msvc9

2015-10-14 09:43:16 +02:00

testSequence.cpp

rename some files

2015-09-09 10:31:27 +02:00

testTpls.cpp

post review

2015-11-14 08:08:14 +01:00

TplFileParser.cpp

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

TplFileWriter.cpp

Silences unused parameters

2015-10-18 14:02:29 -04:00