Greg Landrum aa307b8fe4 fixes #2000 (#2001)

2018-08-14 01:23:10 +02:00

..

test_data

fixes #2000 (#2001)

2018-08-14 01:23:10 +02:00

testExecs

initial import

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

CMakeLists.txt

builds on ubuntu 18.04 (#1858)

2018-05-13 16:35:32 +02:00

FileParsers.h

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-15 06:53:31 +01:00

FileParserUtils.h

Partial support for reading CXSMILES (#1237)

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

ForwardSDMolSupplier.cpp

Cleanup a bunch of compiler warnings (#1697)

2017-12-22 12:59:52 +01:00

mol1.cdxml

initial import

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

Mol2FileParser.cpp

Merge branch 'master' into modern_cxx

2017-10-05 05:58:38 +02:00

mol.py

Issue1071/yapf (#1078)

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

MolFileParser.cpp

fixes #2000 (#2001)

2018-08-14 01:23:10 +02:00

MolFileStereochem.cpp

Fixes #1615 (#1797)

2018-04-04 10:43:34 +02:00

MolFileStereochem.cpp.hold

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

MolFileStereochem.h

Fixes #1615 (#1797)

2018-04-04 10:43:34 +02:00

MolFileWriter.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

MolSupplier.h

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-15 06:53:31 +01:00

MolWriters.h

Make the defaults for some functions less error prone. (#1690)

2017-12-22 08:09:36 -05:00

PDBParser.cpp

Treat bonds in PDB explicitly, but make blacklisted ones zero-order. (#1658)

2018-02-10 06:22:47 +01:00

PDBSupplier.cpp

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-15 06:53:31 +01:00

PDBWriter.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

ProximityBonds.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

ProximityBonds.h

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-15 06:53:31 +01:00

SDMolSupplier.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

SDWriter.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

SequenceParsers.cpp

Fixes lookup for HELM Monomer 'D' (#1477)

2017-07-02 11:30:01 +02:00

SequenceParsers.h

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

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

SequenceWriters.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

SequenceWriters.h

first pass, using google style

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

SmilesMolSupplier.cpp

Make the defaults for some functions less error prone. (#1690)

2017-12-22 08:09:36 -05:00

SmilesWriter.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

TDTMolSupplier.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

TDTWriter.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

test1.cpp

fixes #2000 (#2001)

2018-08-14 01:23:10 +02:00

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

clang-tidy output

2017-04-22 17:09:24 +02:00

testMolWriter.cpp

Make the defaults for some functions less error prone. (#1690)

2017-12-22 08:09:36 -05:00

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

clang-tidy output

2017-04-22 17:09:24 +02:00

TplFileWriter.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00