Nadine Schneider 0132cc72e9 Merge branch 'newCanon' into master3 ...

Conflicts:
	Code/GraphMol/SmilesParse/test.cpp

2015-04-10 10:25:47 +02:00

..

test_data

- Implemented a hack to improve the UFF-generated geometries of 3- and

2013-09-24 14:45:08 +02:00

AtomTyper.cpp

- added C++ and Python helpers to retrieve force-field parameters

2014-11-17 05:51:20 +01:00

AtomTyper.h

- added C++ and Python helpers to retrieve force-field parameters

2014-11-17 05:51:20 +01:00

Builder.cpp

remove more clang warnings

2013-12-02 04:46:46 +01:00

Builder.h

- I have made MMFF atom typing more robust since I realized that

2013-09-16 12:08:02 +02:00

CMakeLists.txt

Test multi-thread safety for UFF and MMFF94. Both pass

2013-11-20 06:42:27 +01:00

test_list.py

- I have made MMFF atom typing more robust since I realized that

2013-09-16 12:08:02 +02:00

testUFFHelpers.cpp

Merge branch 'newCanon' into master3

2015-04-10 10:25:47 +02:00

UFF.h

update the multithreaded UFF helper to not construct the force field for each conformer

2015-03-11 03:26:50 +01:00