OEPerceiveInteractionHints

bool OEPerceiveInteractionHints(OEBio::OEInteractionHintContainer& asite)

Perceives potential interaction types between a protein and a ligand stored in the OEInteractionHintContainer object using default parameters.

bool OEPerceiveInteractionHints(OEBio::OEInteractionHintContainer& asite,
                                const OEPerceiveInteractionOptions& opts)

Perceives potential interaction types between a protein and a ligand stored in the OEInteractionHintContainer object using the given parameters (OEPerceiveInteractionOptions). The molecules stored in asite must have 3D coordinates assigned and should also have radii assigned to the atoms.

See also

• [Kumar-2002]

• [Cavallo-2016]

• [Bissantz-2010]

• [Marcou-2007]

The following interaction types are currently perceived:

• OECationPiInteractionHint (see also OECationPiInteractionHintType namespace)

• OEChelatorInteractionHint (see also OEChelatorInteractionHintType namespace)

• OEClashInteractionHint

• OEContactInteractionHint

• OECovalentInteractionHint

• OEHalogenBondInteractionHint (see also OEHalogenBondInteractionHintType namespace)

• OEHBondInteractionHint (see also OEHBondInteractionHintType namespace)

• OESaltBridgeInteractionHint (see also OESaltBridgeInteractionHintType namespace)

• OEStackingInteractionHint (see also OEStackingInteractionHintType namespace)

Code Examples

• Perceive and Print Protein-Ligand Interactions OEChem TK example

• Depicting Active Site Interactions Grapheme TK example

• Accessing Interaction Hint Information OpenEye Python Cookbook recipe