Standard InChI generation

User 4e4b708dbd

20-10-2014 13:26:13

What is the right way to calculate the Standard InChI and Key?


For example, chemicalize.org does not give a Standard InChI Key for this SMILES: NCC1CC1C(O)=O


However, NIST does


Is this related to this topic


How can I get Standard InChI with ChemAxon that matches NIST?

ChemAxon 2cd598e7ad

22-10-2014 15:58:19

Hi,


You can use the molconverter tool:
molconvert "inchi:AuxNone,Woff,SAbs" -s "NCC1CC1C(O)=O" will give the desired result. Documentation of molconverter usage can be found here: MolConverterDocumentation. Export option for inchi format can be found here: InchiExportOptions. If you have any more questions feel free to ask.


Regards,
Domi