Greg Landrum 77bb8ee681 fix MMFF atom-type initialization problem with Hs

2014-08-25 10:15:14 +02:00

..

test_data

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

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

AtomTyper.cpp

fix MMFF atom-type initialization problem with Hs

2014-08-25 10:15:14 +02:00

AtomTyper.h

- removed a few spurious, though non harmful, "const" keywords from

2014-04-15 22:13:54 +01:00

Builder.cpp

remove more clang warnings

2013-12-02 05:10:23 +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

testMMFFHelpers.cpp

- fixed a bug which caused the MMFF parameterization code

2014-08-18 16:11:03 +01:00