Greg Landrum 4613d1a123 Fixes #1950 (#1958) ...

* Fixes #1950

* Changes from review:
- replace MolAtomList with MolAtomQuery
- support MRV SMA as well

2018-07-17 09:11:02 -04:00

..

test_data

allow the cleanup step of Mol2 parsing to be disabled (#1898)

2018-06-09 05:44:10 +02:00

testExecs

initial import

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

CMakeLists.txt

- fixes a link error on Windows (#1891)

2018-06-06 04:36:29 +02:00

FileParsers.h

allow the cleanup step of Mol2 parsing to be disabled (#1898)

2018-06-09 05:44:10 +02:00

FileParserUtils.h

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

ForwardSDMolSupplier.cpp

Cleanup a bunch of compiler warnings (#1697)

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

MaeMolSupplier.cpp

Add initial Maestro format Supplier using maeparser library (#1872)

2018-06-02 12:24:03 +02:00

mol1.cdxml

initial import

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

Mol2FileParser.cpp

allow the cleanup step of Mol2 parsing to be disabled (#1898)

2018-06-09 05:44:10 +02:00

mol.py

Issue1071/yapf (#1078)

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

MolFileParser.cpp

Fixes #1950 (#1958)

2018-07-17 09:11:02 -04:00

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

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

MolFileWriter.cpp

Some optimization of the queries constructed from SMARTS (#1940)

2018-06-30 20:22:06 -04:00

MolSupplier.h

fix some problems caused by #1874 (#1907)

2018-06-09 06:58:48 +02:00

MolWriters.h

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

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

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

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

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

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

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

SequenceParsers.h

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

SequenceWriters.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

SequenceWriters.h

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

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 locale handling on Windows (#1892)

2018-06-09 04:29:36 +02:00

test_list.py

Issue1071/yapf (#1078)

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

testMol2ToMol.cpp

allow the cleanup step of Mol2 parsing to be disabled (#1898)

2018-06-09 05:44:10 +02:00

testMolSupplier.cpp

fix some problems caused by #1874 (#1907)

2018-06-09 06:58:48 +02:00

testMolWriter.cpp

Some optimization of the queries constructed from SMARTS (#1940)

2018-06-30 20:22:06 -04:00

testSequence.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

testTpls.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

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