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

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

..

MMFF

fix MMFF atom-type initialization problem with Hs

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

UFF

remove more clang warnings

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

Wrap

- replaced the call to sanitizeMMFFMol() in the MMFFMolProperties

2013-10-01 23:16:15 +02:00

CMakeLists.txt

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

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