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

..

testExecs

initial import

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

bench.cpp

first pass, using google style

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

bond-query.cdxml

initial import

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

catch_tests.cpp

Add options for substructure searching (#2254)

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

CMakeLists.txt

Add options for substructure searching (#2254)

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

cmd_match.cpp

first pass, using google style

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

list-query.cdxml

initial import

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

regress.txt

initial import

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

SubstructMatch.cpp

Add options for substructure searching (#2254)

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

SubstructMatch.h

Add options for substructure searching (#2254)

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

SubstructUtils.cpp

Add options for substructure searching (#2254)

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

SubstructUtils.h

Add options for substructure searching (#2254)

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

test1.cpp

Fix (most of) mem problems (#2123)

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

test_list.py

Issue1071/yapf (#1078)

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

ullmann.hpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

UnitTestSubstruct.py

Issue1071/yapf (#1078)

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

vf2.hpp

Fixes #409

2015-01-10 07:21:55 +01:00