Greg Landrum 64399a46f0 Fixes github1497 (#1555) ...

* move detectBondStereoChemistry() into MolOps

* switch more code over to using the new function

* add an addStereoChemistryFrom3D() function. Needs testing still.

* add some tests

* cleanups and rename

2017-09-11 08:37:32 -04:00

..

test

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

Wrap

yapf formatting of recent changes to Python code in rdkit and Code

2016-10-24 11:57:08 -04:00

AtomSymbolMatch.cpp

replace std::map::at with std::map::find

2016-11-14 16:17:38 +00:00

AugmentedAtomData.cpp

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

CMakeLists.txt

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

Pattern.cpp

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

Pattern.h

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

ReCharge.cpp

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

ReCharge.h

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

Stereo.cpp

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

Stereo.h

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

StripSmallFragments.cpp

Fixes github1497 (#1555)

2017-09-11 08:37:32 -04:00

StripSmallFragments.h

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

StructChecker.cpp

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

StructChecker.h

update documentation

2016-10-24 08:45:58 +02:00

StructCheckerOptions.cpp

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

StructureFlags.cpp

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

Tautomer.cpp

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

Tautomer.h

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

testStructChecker.cpp

get the structchecker tests building again

2016-10-24 08:06:17 +02:00

Utilites.cpp

Add StructChecker functionality

2016-10-24 08:00:07 +02:00

Utilites.h

Add StructChecker functionality

2016-10-24 08:00:07 +02:00