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IUPAC-InChI / InChI

Main InChI repository
MIT License
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SMILES? #63

Open ChemMitch opened 2 weeks ago

ChemMitch commented 2 weeks ago

Is there a way to process SMILES using the inchi executable?

JanCBrammer commented 2 weeks ago

Not that I'm aware of. What's your use case?

nnuk commented 2 weeks ago

I would like elaborate a little here. So, until now we have only the options of either using a molfile or a SDF as an input format. You can also view this yourself when you run the inchi executable without any options. Below it shows the InChI usage format.

`Usage: inchi-1 inputFile [outputFile [logFile [problemFile]]] [/option[ /option...]]

inchi-1 inputFiles... /AMI [/option[ /option...]]`

Also, we do have parameters that accept InChI string as an input but not SMILES. Actually, the InChI code base is yet not designed to accept SMILES. I hope it helps.