OEFF14SBSmirnoff

Attention

This API is currently available in C++ and Python.

class OEFF14SBSmirnoff : public OEGenericFF2

The OEFF14SBSmirnoff is a generic class for protein systems which might contain cofactors. It assumes that the intetractions are descrined with OEFF14SBSmirnoffParams.

The following methods are publicly inherited from OEFunc0:

• operator()

• GetFComponents

• NumVar

The following methods are publicly inherited from OEFunc1:

• operator()

The following methods are publicly inherited from OEFunc2:

• operator()

The following methods are publicly inherited from OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Setup

The following methods are publicly inherited from OEForceField:

• Set

The following methods are publicly inherited from OEGenericFF2:

• AddMolFunc

• GetComponents

• RemoveMolFunc

The following classes derive from this class:

• OEFF14SBParsley

• OEFF14SBSage

Constructors

OEFF14SBSmirnoff(params: OEFF14SBSmirnoffParams = OEFF14SBSmirnoffParams(),
                 opts: OENonBondIntcsOptions = OENonBondIntcsOptions()) -> OEFF14SBSmirnoff
OEFF14SBSmirnoff(arg2: OEFF14SBSmirnoff) -> OEFF14SBSmirnoff

Default and copy constructors.

PrepMol

PrepMol(mol: Union[OEGraphMol,OEMol,OEQMol], sweep: bool = True,
        warnOK: bool = True) -> bool

Prepares molecule to be handled with proper parameters