ptosco 13bb831dd5 - removed a few spurious, though non harmful, "const" keywords from ...

Code/ForceField/MMFF/Params.h, Code/ForceField/UFF/Params.h,
  Code/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.cpp
  and Code/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h (I realized
  their uselessness thanks to a warning issued by Intel C++ compiler)
- refactored O3A code
- added the possibility to set weighted constraints on selected
  atom pairs
- added an option to carry out local-only optimization

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

..

test_data

- implemented Open3DALIGN-like alignment functionality (from both

2013-09-29 17:03:14 +02:00

Wrap

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

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

AlignMolecules.cpp

update copyright statements

2010-09-26 17:04:37 +00:00

AlignMolecules.h

update copyright statements

2010-09-26 17:04:37 +00:00

CMakeLists.txt

- Refactored the O3A code to allow for different cost, weight

2014-01-22 19:30:29 +01:00

O3AAlignMolecules.cpp

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

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

O3AAlignMolecules.h

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

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

test_list.py

now all tests pass here as well

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

testMolAlign.cpp

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

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