OEGetHBondDonorCount

unsigned int OEGetHBondDonorCount(const OEChem::OEMolBase &mol)

Returns the number of hydrogen-bond donors in a molecule based on the definition in the work of Mills and Dean ([Mills-Dean-1996]) and also in the book by Jeffrey ([Jeffrey-1997]). It is defined to be the number of hydrogen atoms on nitrogen, oxygen, or sulfur atoms.

See also

• OEGetHBondAcceptorCount function

• OEGetLipinskiDonorCount function

• Lipinski and Hydrogen-bonds section

• Hydrogen-bond Donors subsection describing filter files

Example

The OEGetHBondDonorCount function returns 2 for the molecule below.