Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Neither NAMES nor CAS hyphened numbers, verified on PubChem, seem to retrieve many compounds' SMILES #83

Open
ecojimb opened this issue Feb 7, 2024 · 0 comments

Comments

@ecojimb
Copy link

ecojimb commented Feb 7, 2024

Hello,

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.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant