OEOverlapPrep¶

Constructors¶

OEOverlapPrep()
OEOverlapPrep(const OEOverlapPrep&)

Default and copy constructors.

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.

bool SetColorForceField(const OEColorForceField &cff)

SetUseHydrogens¶

void SetUseHydrogens(const bool)

Sets 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.