Paolo Tosco f43677b978 - fixed a problem with thiocarboxylates/thiolates not being perceived ...

as conjugated like their oxygen analogs
- fixed an issue with large numbers of resonance structures exceeding
  the unsigned int allowance
- implemented the uniquify feature properly
- uniquify now defaults to false when using the ResonanceMolSupplier-
  enabled SubstructMatch() version
- the concept of 'laziness' is now clearer
- TODO:
  * remove some debugging info
  * move classes from .h to .cpp
  * SWIG wrappers
  * improve resonance structure sorting for degenerate resonance
    structures
  I will do all of the above ASAP

2015-10-21 20:06:53 +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

- fixed a problem with thiocarboxylates/thiolates not being perceived

2015-10-21 20:06:53 +01:00

SubstructMatch.h

- fixed a problem with thiocarboxylates/thiolates not being perceived

2015-10-21 20:06:53 +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