OECalculateDPIΒΆ

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2020.Apr and may be improved based on user feedback. It is currently available in C++ and Python.

bool OECalculateDPI(OEIridiumData& irid, const OEChem::OEMolBase& mol)

Returns true if the diffraction-component precision index (DPI) value can be calculated; otherwise, it returns false. The calculated DPI value, the Rfree value, and the resolution of the crystal structure are stored in the irid (an OEIridiumData object).

If the DPI is not readily readable from the PDB header data, it is calculated using the Blow equation (eq.1 in [Warren-2012]), derived from work by Blow [Blow-2002] and Cruickshank [Cruickshank-1999].

See also