3 Commits

Author	SHA1	Message	Date
Eisuke Kawashima	185ec927ab	Unset executable flag	2019-10-10 20:18:43 +09:00
ptosco	3646270a49	- Implemented a hack to improve the UFF-generated geometries of 3- and ... 4-membered rings containing sp2 atoms. The hack consists in altering on-the-fly the theta0 equilibrium angle, depending on ring size and collocation of the two edges of the angle (i.e., both edges inside the ring or one inside and one outside) - Added a relevant test in Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp	2013-09-24 14:45:08 +02:00
ptosco	3f4297fa44	Created a new MMFF branch. I moved some files/folders from ... Code/ForceField and Code/GraphMol/ForceFieldHelpers to the respective UFF subfolders since from now on UFF will not be the only available force field anymore. I updated the relevant CMakeLists.txt files accordingly. Paolo	2013-08-18 09:11:29 +02:00