4.152 OEWriteMDLFile

void OEWriteMDLFile(oemolostream &ofs, OEMolBase &mol,
                    unsigned int flavor = OEMDLOFlag::DEFAULT)

Write the molecule as a MDL mol format file to the output stream ofs. A number of different MDL format variants are supported by the use of the bits in the ``flavor'' parameter.

The OEMDLOFlag::MCHG flag is used to instruct the MDL mol file writer to write "M CHG" and "M RAD" lines for charged/radical atoms in the output connection table, even if the charge and radical values of every atom are within the ranges representable by the MDL atom block. By default, "M CHG" and "M RAD" lines are only used for connection tables that "overflow" the allowed atom block limits.

The OEMDLOFlag::ISO flag is used to instruct the OEChem MDL mol file writer to write "M ISO" lines for isotopes in the output connection table, even if the isotopic masses of every atom are within the range representable by the MDL atom block. By default, "M ISO" lines are only used for connection tables that "overflow" the allowed atom block limits.

The OEMDLOFlag::RGP flag is used to instruct the OEChem MDL mol file writer to write out "M RGP" entries for each R-group atom, i.e. atom with element zero and a non-zero atom map index. These atoms are always written with atomic symbol R#.

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1