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).

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