Greg Landrum 4001b2ba0e Add the option to match formal charges to FMCS (#1311) ...

* very basics of charge checking in

* add the new parameters to the python wrapper. more testing please

* Additional testing.

* update which unittest methods are used

2017-02-28 08:49:28 -05:00

..

Test

first pass, using google style

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

Wrap

Add the option to match formal charges to FMCS (#1311)

2017-02-28 08:49:28 -05:00

CMakeLists.txt

install missing Graph.h header file

2015-04-12 17:43:42 +02:00

Composition2N.h

first pass, using google style

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

DebugTrace.h

Modifications to enable building with MinGW compilers (#960)

2016-06-25 09:12:40 +02:00

DuplicatedSeedCache.h

first pass, using google style

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

FMCS.cpp

Add the option to match formal charges to FMCS (#1311)

2017-02-28 08:49:28 -05:00

FMCS.h

Add the option to match formal charges to FMCS (#1311)

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Graph.h

first pass, using google style

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

MatchTable.h

first pass, using google style

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

MaximumCommonSubgraph.cpp

Add cis/trans tags to double bonds (#1316)

2017-02-26 08:15:44 -05:00

MaximumCommonSubgraph.h

first pass, using google style

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

RingMatchTableSet.h

first pass, using google style

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

Seed.cpp

Use sets instead of and map. Minor comments cleanup.

2015-11-18 23:55:57 -05:00

Seed.h

first pass, using google style

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

SeedSet.h

first pass, using google style

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

SubstructMatchCustom.cpp

first pass, using google style

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

SubstructMatchCustom.h

first pass, using google style

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

SubstructureCache.h

first pass, using google style

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

Target.h

first pass, using google style

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

TargetMatch.h

first pass, using google style

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

testFMCS_Unit.cpp

Add the option to match formal charges to FMCS (#1311)

2017-02-28 08:49:28 -05:00