Greg Landrum adad6e55c2 Fix two problems with the PDB parsing (#1341) ...

* Fixes #1029

* Fixes #1340

* add test files

2017-03-04 12:34:27 -05:00

..

test_data

Fix two problems with the PDB parsing (#1341)

2017-03-04 12:34:27 -05:00

testExecs

initial import

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

CMakeLists.txt

- finishing touches

2016-05-15 22:08:30 +01:00

FileParsers.h

first pass, using google style

2015-11-14 14:58:11 +01:00

FileParserUtils.h

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

ForwardSDMolSupplier.cpp

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

mol1.cdxml

initial import

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

Mol2FileParser.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

mol.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

MolFileParser.cpp

Fix/rogers fixes (#1293)

2017-02-27 16:28:12 +01:00

MolFileStereochem.cpp

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

MolFileStereochem.h

first pass, using google style

2015-11-14 14:58:11 +01:00

MolFileWriter.cpp

Add support for dative bonds. (#1190)

2016-12-14 09:44:18 +01:00

MolSupplier.h

first pass, using google style

2015-11-14 14:58:11 +01:00

MolWriters.h

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

PDBParser.cpp

Fix two problems with the PDB parsing (#1341)

2017-03-04 12:34:27 -05:00

PDBSupplier.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

PDBWriter.cpp

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

ProximityBonds.cpp

Fix two problems with the PDB parsing (#1341)

2017-03-04 12:34:27 -05:00

ProximityBonds.h

Fix two problems with the PDB parsing (#1341)

2017-03-04 12:34:27 -05:00

SDMolSupplier.cpp

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

SDWriter.cpp

Adds Atom atom map and rlabel apis (#1004)

2016-08-11 04:46:41 +02:00

SequenceParsers.cpp

Expanded sequence support (#1140)

2016-11-04 04:29:26 +01:00

SequenceParsers.h

add support the new sequence readers to wrappers (#1181) (#1221)

2016-12-21 04:42:17 +01:00

SequenceWriters.cpp

Expanded sequence support (#1140)

2016-11-04 04:29:26 +01:00

SequenceWriters.h

first pass, using google style

2015-11-14 14:58:11 +01:00

SmilesMolSupplier.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

SmilesWriter.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

TDTMolSupplier.cpp

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

TDTWriter.cpp

Adds Atom atom map and rlabel apis (#1004)

2016-08-11 04:46:41 +02:00

test1.cpp

Fix two problems with the PDB parsing (#1341)

2017-03-04 12:34:27 -05:00

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

testMol2ToMol.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

testMolSupplier.cpp

Modifications to enable building with MinGW compilers (#960)

2016-06-25 09:12:40 +02:00

testMolWriter.cpp

Add support for dative bonds. (#1190)

2016-12-14 09:44:18 +01:00

testSequence.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

testTpls.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

TplFileParser.cpp

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

TplFileWriter.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00