Greg Landrum 283332e4de Fix/github1366 (#1382) ...

* add test

* update that test

* add python version of a test

* add some preconditions before dereferencing pointers

* make data members of AtomIterators private (not sure why these were ever made public)

* Fixes #1366

* switch to using std::runtime_error

* switch python tests too

* move the tests from the C++ side to be on the python side.

2017-03-28 16:01:36 -04:00

..

test_data

Issue1071/yapf (#1078)

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

Atom.cpp

Fixes #1352 (#1353)

2017-03-06 11:22:54 -05:00

Bond.cpp

Add cis/trans tags to double bonds (#1316)

2017-02-26 08:15:44 -05:00

CMakeLists.txt

get the new multi-mol drawing code building properly on windows (#1072)

2016-09-22 06:12:58 +02:00

CompressedSDMolSupplier.cpp

first pass, using google style

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

Conformer.cpp

Conformer GetPos returns a numpy array rather than a tuple of tuples (#1087)

2016-10-14 05:02:59 +02:00

EditableMol.cpp

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

Mol.cpp

Fix/github1366 (#1382)

2017-03-28 16:01:36 -04:00

MolOps.cpp

Fix/github1287 (#1297)

2017-02-09 13:01:43 -05:00

MolSupplier.h

first pass, using google style

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

MonomerInfo.cpp

first pass, using google style

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

PDBWriter.cpp

first pass, using google style

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

props.hpp

Check for doubles after other integer types when reporting properties (#1115)

2016-10-21 20:43:43 -04:00

Queries.cpp

Adds some additional canned atom and bond query definitions (#1047)

2016-09-09 10:31:02 -04:00

rdchem.cpp

cleanups of RDLog's tee behavior (#926)

2016-05-30 10:04:59 -04:00

rdchem.h

Conformer GetPos returns a numpy array rather than a tuple of tuples (#1087)

2016-10-14 05:02:59 +02:00

rdmolfiles.cpp

Partial support for reading CXSMILES (#1237)

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

rdmolfiles.h

first pass, using google style

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

rdmolops.cpp

add some additional parameters tests to python wrapper;

2016-11-06 10:09:57 +01:00

rdmolops.h

first pass, using google style

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

rdqueries.cpp

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

rdTrajectory.cpp

- added miising Code/GraphMol/Wrap/rdTrajectory.cpp

2016-05-11 19:56:32 +01:00

ResonanceMolSupplier.cpp

first pass, using google style

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

RingInfo.cpp

first pass, using google style

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

rough_test.py

Fix/github1366 (#1382)

2017-03-28 16:01:36 -04:00

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

seqs.hpp

Fix/github1366 (#1382)

2017-03-28 16:01:36 -04:00

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

Table.cpp

Add python wraps (#1259)

2017-01-16 10:16:48 +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

test_list.py

Issue1071/yapf (#1078)

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

testConformer.py

yapf formatting of recent changes to Python code in rdkit and Code

2016-10-24 11:57:08 -04:00

testThreads.py

Issue1071/yapf (#1078)

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

testTrajectory.py

Fix trajectory tests

2016-11-15 13:47:52 +00:00

Trajectory.cpp

- re-applied Trajector Python docstring changes

2016-05-16 09:25:25 +01:00