Greg Landrum 5992c6fd23 - made the ResonanceMolSupplier really lazy, i.e. resonance structure enumeration is only carried out when the user asks for a structure or when the user explicitly request that calling the enumerate() member function. This makes object creation fast and enables calling getNumConjGrps(), getBondConjGrpIdx() and getAtomConjGrpIdx() member function without incurring in the cost of necessarily enumerating resonance structures ...

- now bonds and atoms with do not belong to conjugated groups get a -1 index
- added a few Python wrappers
- added a few tests

2015-11-04 05:39:46 +01:00

..

testExecs

initial import

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

bench.cpp

remove exe property from source files

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

bond-query.cdxml

initial import

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

CMakeLists.txt

initial support for double bond stereochem in substructure searching

2013-03-11 05:36:00 +00:00

cmd_match.cpp

remove exe property from source files

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

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

- made the ResonanceMolSupplier really lazy, i.e. resonance structure enumeration is only carried out when the user asks for a structure or when the user explicitly request that calling the enumerate() member function. This makes object creation fast and enables calling getNumConjGrps(), getBondConjGrpIdx() and getAtomConjGrpIdx() member function without incurring in the cost of necessarily enumerating resonance structures

2015-11-04 05:39:46 +01:00

SubstructMatch.h

- made the ResonanceMolSupplier really lazy, i.e. resonance structure enumeration is only carried out when the user asks for a structure or when the user explicitly request that calling the enumerate() member function. This makes object creation fast and enables calling getNumConjGrps(), getBondConjGrpIdx() and getAtomConjGrpIdx() member function without incurring in the cost of necessarily enumerating resonance structures

2015-11-04 05:39:46 +01:00

SubstructUtils.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

SubstructUtils.h

switch to using references to smart pointers for the Match functions;

2014-05-10 06:21:27 +02:00

test1.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00

ullmann.hpp

remove exe property from source files

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

UnitTestSubstruct.py

initial import

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

vf2.hpp

Fixes #409

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