Greg Landrum ba12d98ad0 Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713) ...

* Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers

* Actually delete atoms and bonds...

* RWMol::clear now calls destroy to handle atom/bond deletion

* Changes broken Atom lookup for windows/gcc

* Adds tests for running with valgrind

* Adds test designed for valgrind and molecule deletions

* Removes RNG, actually tests bond deletions

* update swig wrappers

* deal with most recent changes on the main branch

2018-01-07 14:19:47 -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

CMakeLists.txt

initial support for double bond stereochem in substructure searching

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

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

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

SubstructMatch.h

Add a MolBundle class (#1537)

2017-09-11 13:04:58 -04:00

SubstructUtils.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

SubstructUtils.h

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

test1.cpp

Merge branch 'master' into modern_cxx

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

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