Brian Kelley 900fc391aa Fixes middle-justified symbols in sd files, adds M_CHG tests (#1002) ...

* Adds boost::trim, M  CHG tests

* stoi is a c++11 feature

* Actually test charges

2016-08-02 14:41:08 +02:00

..

test_data

- RCSB SDF files which feature right-justified element names can now be parsed (#994)

2016-07-27 14:49:52 +02:00

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

first pass, using google style

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

ForwardSDMolSupplier.cpp

first pass, using google style

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

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

python3 portability fixes for pandas and the ipython notebook

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

MolFileParser.cpp

Fixes middle-justified symbols in sd files, adds M_CHG tests (#1002)

2016-08-02 14:41:08 +02:00

MolFileStereochem.cpp

A variety of drawing-related changes (#986)

2016-07-25 17:28:41 -04:00

MolFileStereochem.h

first pass, using google style

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

MolFileWriter.cpp

Protect Locales in Mol and PDB writer

2016-01-20 17:09:58 -05:00

MolSupplier.h

first pass, using google style

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

MolWriters.h

- further improvement to avoid exception on Linux with Python 3.x

2016-04-02 23:19:11 +01:00

PDBParser.cpp

Rollup of warning squashing (with some tests diagnostics thrown in)

2016-04-30 13:25:48 -04:00

PDBSupplier.cpp

first pass, using google style

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

PDBWriter.cpp

Protect Locales in Mol and PDB writer

2016-01-20 17:09:58 -05:00

ProximityBonds.cpp

first pass, using google style

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

ProximityBonds.h

first pass, using google style

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

SDMolSupplier.cpp

first pass, using google style

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

SDWriter.cpp

rename method to getText()

2016-03-31 05:17:41 +02:00

SequenceParsers.cpp

first pass, using google style

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

SequenceParsers.h

first pass, using google style

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

SequenceWriters.cpp

first pass, using google style

2015-11-14 14:58:11 +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

first pass, using google style

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

TDTWriter.cpp

first pass, using google style

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

test1.cpp

Fixes middle-justified symbols in sd files, adds M_CHG tests (#1002)

2016-08-02 14:41:08 +02:00

test_list.py

now all tests pass here as well

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

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

A variety of drawing-related changes (#986)

2016-07-25 17:28:41 -04:00

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

first pass, using google style

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

TplFileWriter.cpp

first pass, using google style

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