This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.
void OEWriteCIFFile(oemolostream &ofs, OEMolBase &mol, unsigned int flavor=OEOFlavor::CIF::DEFAULT)
Writes the molecule as an CIF or MMCIF-file format file to the output
stream ‘ofs’, depending on the content of the molecule. If OEResidue
information is available on any atom in the molecule, it will be written by the MMCIF writer.
The MMCIF writer will, additionally, switch between two modes, the MMCIF format for
macromolecules or the Chemical Component Dictonary format. The Chemical Components Dictonary format
is used when the molecule being written has only a single residue in it.
A limited number of different CIF and MMCIF format variants are supported
by the use of ‘flavor’ parameter from the