Paolo Tosco ec74cd3761 Added OptimizeMoleculeConfs with pre-generated force-field (#2401) ...

* - added two convenience functions to allow miniming all molecule confs with a pre-generated force-field (e.g., to use constraints)
- removed a lot of code duplication between Code/GraphMol/ForceFieldHelpers/MMFF/MMFF.h Code/GraphMol/ForceFieldHelpers/UFF/UFF.h
- homogenized the nonBondedThreshold to 100.0 across all MMFF functions

* - avoided code duplication
- added tests
- added PRECONDITION clauses

2019-05-19 15:34:06 +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

Build warnings revisited (#2318)

2019-03-08 16:42:54 +01:00

AtomTyper.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

Builder.cpp

Change boost int types to std types (#2233)

2019-01-22 17:45:03 +01:00

Builder.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

CMakeLists.txt

Integrate Coordgen (#1708)

2018-02-15 05:36:03 +01:00

MMFF.h

Added OptimizeMoleculeConfs with pre-generated force-field (#2401)

2019-05-19 15:34:06 +02:00

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

testMMFFHelpers.cpp

Added OptimizeMoleculeConfs with pre-generated force-field (#2401)

2019-05-19 15:34:06 +02:00