OEMakeVSFP

bool OEMakeVSFP(OEFingerPrint &fp, const OEChem::OEMolBase &mol, const unsigned fptype, const unsigned vsversion=0u)

This function generates a virtual screening fingerprint from the given molecule for the requested fingerprint type.

fp

The OEFingerPrint object that is being initialized.

mol

The OEMolBase object from which the fingerprint is generated.

fptype

The type of the fingerprint. This value has to be from the OEFPType namespace. If the fingerprint type is either Path, Tree, or Circular, then the atom and bond typings designed for virtual screening will be used. Any other fingerprint types that have no virtual screening equivalent simply return the requested non-VS fingerprint.

vsversion

The version for the virtual screening fingerprint. Passing a value of 0u requests the latest version of the fingerprint from the current toolkit. Supported values are 1u (pre-2025.2 toolkits), and 0u or 2u (2025.2 toolkits onwards).