OEMakeReceptorΒΆ

bool OEMakeReceptor(OEChem::OEMolBase& receptor,
                    const OEChem::OEMolBase& proteinStructure,
                    const OEBoxBase& box,
                    bool stripWater = true,
                    const unsigned int negImgType = OENegativeImageType::Default)

Creates a receptor object using a box and the protein structure.

receptor:
The created receptor.
proteinStructure:
Structure of a target protein.
box:
An OEBoxBase enclosing the active site on the proteinStructure. The box should enclose all possible docked ligand positions (heavy atoms of the docked pose must fit within the box). It is not necessary to enclose the protein residues the docked ligand may interact with.
stripWater:
If this flag is true water molecules present in proteinStructure will be stripped from the protein structure of the receptor and added to the extra molecules information of the receptor.
negImgType:
Specifies the type of negative image to create (see OENegativeImageType namespace).

This function returns true if successful.

bool OEMakeReceptor(OEChem::OEMolBase& receptor,
                    const OEChem::OEMolBase& proteinStructure,
                    const OEChem::OEMolBase& boundLigand,
                    bool stripWater = true,
                    unsigned int negImgType = OENegativeImageType::Default)

Creates a receptor object using a boundLigand and the protein structure.

receptor:
The created receptor.
proteinStructure:
Structure of a target protein.
boundLigand:
The structure of a ligand bound to the active site.
stripWater:
If this flag is true water molecules present in proteinStructure will be stripped from the protein structure of the receptor and added to the extra molecules information of the receptor.
negImgType:
Specifies the type of negative image to create (see OENegativeImageType namespace).

This function returns true if successful.

bool OEMakeReceptor(OEChem::OEMolBase& receptor,
                    const OEChem::OEMolBase& proteinStructure,
                    const OEChem::OEAtomBase& hint,
                    bool stripWater = true,
                    unsigned int negImgType = OENegativeImageType::Default)

Creates a receptor object using the protein structure and the identity of one atom of the protein structure near the active site.

receptor:
The created receptor.
proteinStructure:
Structure of a target protein.
hint:
An atom of proteinStructure that is near the binding site.
stripWater:
If this flag is true water molecules present in proteinStructure will be stripped from the protein structure of the receptor and added to the extra molecules information of the receptor.
negImgType:
Specifies the type of negative image to create (see OENegativeImageType namespace).

This function returns true if successful.

bool OEMakeReceptor(OEChem::OEMolBase& receptor,
                    const OEChem::OEMolBase& proteinStructure,
                    float hintX,
                    float hintY,
                    float hintZ,
                    bool stripWater = true,
                    unsigned int negImgType = OENegativeImageType::Default)

Creates a receptor object using the protein structure and a coordinate near the active site.

receptor:
The created receptor.
proteinStructure:
Structure of a target protein.
hintX hintY hintZ:
Coordinate near the binding site of proteinStructure.
stripWater:
If this flag is true water molecules present in proteinStructure will be stripped from the protein structure of the receptor and added to the extra molecules information of the receptor.
negImgType:
Specifies the type of negative image to create (see OENegativeImageType namespace).