This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.
bool OEReadCIFFile(oemolistream &ifs, OEMolBase &mol, unsigned int flavor)
Reads a molecule from the specified input stream, ‘ifs’, in CIF or mmCIF file format.
The reader peeks into the file to check for specific tags to determine whether it is a CIF or
mmCIF file, given that the extension used is the same. The mmCIF reader can be enforced by
OEFormat_MMCIF on the input stream.
A number of different format variants are supported by the use of ‘flavor’ parameter from the
OEIFlavor_CIF or the
This function returns
true if the operation was successful, and
false if an end-of-file was encountered.
The implementation of mmCIF reading is partial, particularly for metadata processing, and is limited in scope to what is needed for Spruce TK. This means that converting to a PDB file will result in loss of header data.