Greg Landrum 1b946794f0 replaceBond and generic atoms and bonds in adjustQueryProperties() (#1141) ...

* first pass at RWMol::replaceBond()

* get ready for the changes

* rename some options
add bond options (not doing anything with them yet)
update tests to reflect new options

* backup

* re-enable the rest of the tests

2016-11-04 12:41:06 +01:00

..

test_data

Issue1071/yapf (#1078)

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

Atom.cpp

Fixes #1088 (#1096)

2016-10-12 08:20:43 +02:00

Bond.cpp

Fixes #1051

2016-09-02 11:23:43 +02:00

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

add support for a default constructor to the python-exposed RWMol class (#1129)

2016-10-29 02:17:12 +02:00

MolOps.cpp

replaceBond and generic atoms and bonds in adjustQueryProperties() (#1141)

2016-11-04 12:41:06 +01:00

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

Remove extra calls to python::register_exception_translator

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

rdmolfiles.h

first pass, using google style

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

rdmolops.cpp

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +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

merge

2016-10-30 10:16:14 +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

seqs.hpp

Suppresses Boost warnings

2015-10-18 13:41:03 -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

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

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

Issue1071/yapf (#1078)

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

Trajectory.cpp

- re-applied Trajector Python docstring changes

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