OESetPDBData

bool OESetPDBData(OEMolBase &mol, const OEPDBDataPair &dp)
bool OESetPDBData(OEMolBase &mol, const std::string &tag,
                  const std::string &value)

Sets a PDB tag and value data pair to a molecule. Both the tag and the value must be a string. If an item with the same tag already exists, it is replaced with the new value.

See also

• OEAddPDBData function to add multiple PDB data

• PDB Tagged Data Manipulation section

Note

Unicode characters are not supported neither in the data tag nor in the data value.