OEOverlapPrep¶
class OEOverlapPrep
This class provides facilities to prepare molecules for overlap calculations.
- The OEOverlapPrep class defines the following public methods:
operator=¶
OEOverlapPrep &operator=(const OEOverlapPrep &)
GetAssignBondiRadii¶
bool GetAssignBondiRadii() const
Returns the state of the assign Bondi radii flag. If true, Bondi radii
would be assigned to all the atom during the Prep
.
GetAssignColor¶
bool GetAssignColor() const
Returns the state of the assign color flag. If true, color atoms would be
assigned during the Prep
.
GetColorForceField¶
const OEColorForceField& GetColorForceField() const
Gets the instance of OEColorForceField currently associated with the OEOverlapPrep.
GetUseHydrogens¶
bool GetUseHydrogens() const
Returns the state of the use hydrogens flag. If true, explicit hydrogens atoms would be
created during the Prep
. If false, all hydrogen
atoms would be removed.
Prep¶
bool Prep(OEChem::OEMCMolBase&);
bool Prep(OEChem::OEMolBase&);
Prepares the specified molecule for overlap calculation based on the current set of
options set on Prep
.
SetAssignBondiRadii¶
void SetAssignBondiRadii(const bool)
Sets the state of the assign Bondi radii flag. If true, Bondi radii
would be assigned to all the atom during the Prep
.
SetAssignColor¶
void SetAssignColor(const bool)
Sets the state of the assign color flag. If true, color atoms would be
assigned during the Prep
.
SetColorForceField¶
bool SetColorForceField(const OEColorForceField &cff)
Set the color force field to be used. By default the ImplicitMillsDean color force field is used.