Greg Landrum a102eaf932 Add options for substructure searching (#2254) ...

* first pass at adding a SubstructMatchParameter struct

* start moving the rest of the backend to use the parameters

* backend at least mostly moved over

* add aromaticMatchesConjugated
add tests

* switch over the MolBundle too
Add templates to reduce duplicated code

* support older compilers

let's see if it works...

* add SubstructMatchParameters to Python wrapper

* remove some deprecations and warnings

* damn compilers

* parameter support for bundles in python wrapper

* add the parameters to the java wrappers

* response to review

2019-02-08 09:10:10 -05:00

..

test_data

Fix 2D/3D interpretation of V2000 ctabs (#2083)

2018-10-03 21:05:33 +02:00

Atom.cpp

Enhanced stereo python issue 2108 (#2121)

2018-10-25 04:58:02 +02:00

Bond.cpp

Merge branch 'master' into modern_cxx

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

CMakeLists.txt

Update build rules for coorgen & maeparser (#2184)

2019-01-06 06:28:00 +00:00

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

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

ForwardSDMolSupplier.cpp

clang-tidy output

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

MaeMolSupplier.cpp

Update build rules for coorgen & maeparser (#2184)

2019-01-06 06:28:00 +00:00

Mol.cpp

Add options for substructure searching (#2254)

2019-02-08 09:10:10 -05:00

MolBundle.cpp

Add options for substructure searching (#2254)

2019-02-08 09:10:10 -05:00

MolOps.cpp

Change boost int types to std types (#2233)

2019-01-22 17:45:03 +01:00

MolSupplier.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

MonomerInfo.cpp

first pass, using google style

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

PDBWriter.cpp

clang-tidy output

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

props.hpp

Add Properties interface to ChemicalReactions (#1848)

2018-05-05 04:39:10 +02:00

Queries.cpp

Support some cactvs extensions to SMARTS (#1704)

2018-01-04 12:00:39 -05:00

rdchem.cpp

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

rdchem.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

rdmolfiles.cpp

Fix #2042 allowing python/c++ randomizer smiles generator (#2059)

2018-10-08 11:09:42 +02:00

rdmolfiles.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

rdmolops.cpp

add some additional parameters tests to python wrapper;

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

rdmolops.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

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

another clang-format run

2017-10-12 06:42:15 +02:00

RingInfo.cpp

Expose Min Rings functions from RingInfo object (#1859)

2018-05-10 05:03:38 +02:00

rough_test.py

Add options for substructure searching (#2254)

2019-02-08 09:10:10 -05:00

SDMolSupplier.cpp

first pass, using google style

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

SDWriter.cpp

clang-tidy output

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

seqs.hpp

Fix/github1366 (#1382)

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

SmilesMolSupplier.cpp

clang-tidy output

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

SmilesWriter.cpp

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

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

StereoGroup.cpp

Enhanced stereo python issue 2108 (#2121)

2018-10-25 04:58:02 +02:00

substructmethods.h

Add options for substructure searching (#2254)

2019-02-08 09:10:10 -05:00

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

clang-tidy output

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

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

clang-tidy output

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