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InchiToInchiKey( (str)inchi) -> str : return the InChI key for an InChI string C++ signature : std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > InchiToInchiKey(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) |
InchiToMol( (str)inchi [, (bool)sanitize=True [, (bool)removeHs=True]]) -> tuple : return a ROMol for a InChI string Returns: a tuple with: - the molecule - the return code from the InChI conversion - a string with any messages from the InChI conversion - a string with any log messages from the InChI conversion C++ signature : boost::python::tuple InchiToMol(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=True [,bool=True]]) |
MolToInchi( (Mol)mol [, (str)options='']) -> tuple : return the InChI for a ROMol molecule. Arguments: - mol: the molecule to use. - options: the InChI generation options. Options should be prefixed with either a - or a / Available options are explained in the InChI technical FAQ: http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html#15.14 and the User Guide: http://www.inchi-trust.org/fileadmin/user_upload/software/inchi-v1.04/InChI_UserGuide.pdf Returns: a tuple with: - the InChI - the return code from the InChI conversion - a string with any messages from the InChI conversion - a string with any log messages from the InChI conversion - a string with the InChI AuxInfo C++ signature : boost::python::tuple MolToInchi(RDKit::ROMol [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >='']) |
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