Greg Landrum f4a02f5f13 Expanded sequence support (#1140) ...

* patch from Roger Sayle to support nucleic acids as well as amino acids

* add some tests which do not yet pass

* fix a bug I introduced in residue name parsing

* basic sequence testing

* add some more tests

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

..

test_data

Expanded sequence support (#1140)

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

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

clear up a bunch of windows warnings (#1086)

2016-10-04 06:46:07 -04:00

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

Fixes #1049 (#1050)

2016-09-01 09:22:17 +02:00

MolFileStereochem.cpp

Fixes #1049 (#1050)

2016-09-01 09:22:17 +02:00

MolFileStereochem.h

first pass, using google style

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

MolFileWriter.cpp

clear up a bunch of windows warnings (#1086)

2016-10-04 06:46:07 -04:00

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

Expanded sequence support (#1140)

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

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

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

Expanded sequence support (#1140)

2016-11-04 04:29:26 +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

first pass, using google style

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

TDTWriter.cpp

Adds Atom atom map and rlabel apis (#1004)

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

test1.cpp

Expanded sequence support (#1140)

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

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

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