OEWriteMMPIndexMoleculesΒΆ

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

int OEWriteMMPIndexMolecules(OEPlatform::oeostream &ofs, unsigned int recID, const OEChem::OEMolBase &inmol,
                             const OEMatchedPairAnalyzer &mmpindex, bool initStream=false)
int OEWriteMMPIndexMolecules(std::string &fragbytes, unsigned int recID, const OEChem::OEMolBase &inmol,
                             const OEMatchedPairAnalyzer &mmpindex, bool writeHeader=true)

This function serializes Matched Pair fragmentation information from the passed molecule based on the indexing setting provided in the OEMatchedPairAnalyzer argument.

The goal of this function is to precompute all the fragmentation information needed to allow the provided input molecule to be recorded in the Matched Molecular Pair index with maximum efficiency. For multi-threaded or multi-processing index creation, moving most of the fragmentation processing activity outside of the index creation activity results in better indexing throughput overall.