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I'm trying to automate the generation of SMILES from GC/MS results. The version of PubChemPy that I just installed seems to block all CAS numbers with hyphens. Removing hyphens also fails and just using the part before the hyphen retrieves different compounds entirely, I tried using the names listed by the GC/MS, but only about 1/10th returned results. Copy and pasting either failed names or failed CAS#s into the PubChem website did usually produce the correct response. I realize that PubChem doesn't have everything, and there will be some failures. While I have not yet tryied to hack and rebuild the source code, it seems that it wouldn't be too difficult to pass unfiltered CAS#s and names to PubChem would not be extremely difficult.
Thanks for the work that you have put into this effort.
The text was updated successfully, but these errors were encountered:
Hello,
The text was updated successfully, but these errors were encountered: