rdkit.Chem.rdinchi module

rdkit.Chem.rdinchi.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> >)

rdkit.Chem.rdinchi.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]])

rdkit.Chem.rdinchi.MolBlockToInchi((str)molblock[, (str)options='']) → tuple :

return the InChI for a ROMol molecule.

Arguments:

• molblock: the mol block 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 MolBlockToInchi(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >=’’])

rdkit.Chem.rdinchi.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> >=’’])

rdkit.Chem.rdinchi.MolToInchiKey((Mol)mol[, (str)options='']) → str :

return the InChI key 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: https://www.inchi-trust.org/technical-faq-2/#15.14 and the User Guide available from: https://www.inchi-trust.org/downloads/

Returns: the InChI key

C++ signature :

std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolToInchiKey(RDKit::ROMol [,char const*=’’])