Brian Kelley fe7d4fefb3 Dev/chemtransforms chirality (#1006) ...

* Adds useChirality to replaceCore, fixes atom ordering
  n.b. when replaceDummies==False and labelByIndex==True
   the indices used are the indices of the dummy atom,
   previously they were the atoms the dummy was connected
   to.

* Adds useChirality to the remaining functions in ChemTransforms

* Adds a mess o tests

* Fixes labelByIndex=false ordering for dummies

* Removes debugging statements

2016-08-09 04:41:36 +02:00

..

testData

initial support for reading query files. Python wrapper still needs to be done.

2012-12-17 10:28:35 +00:00

ChemTransforms.cpp

Dev/chemtransforms chirality (#1006)

2016-08-09 04:41:36 +02:00

ChemTransforms.h

Dev/chemtransforms chirality (#1006)

2016-08-09 04:41:36 +02:00

CMakeLists.txt

do not include _static versions for test links. This breaks on windows

2013-03-22 05:18:35 +00:00

MolFragmenter.cpp

Fixes #511

2016-03-29 16:56:15 +02:00

MolFragmenter.h

first pass, using google style

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

test_list.py

now all tests pass here as well

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

testChemTransforms.cpp

Dev/chemtransforms chirality (#1006)

2016-08-09 04:41:36 +02:00