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

Some compounds cannot get cid from InChIKey by webchem but I do find it manually in Pubchem #266

Open
QizhiSu opened this issue Jun 23, 2020 · 2 comments
Assignees

Comments

@QizhiSu
Copy link

QizhiSu commented Jun 23, 2020

Dear Webchem developer,
I recently found that some compounds cannot get cid from InChIKey by Webchem but I do find it manually in Pubchem. for example, 2-Ethyl-5,5-dimethyl-1,3-dioxolane (RQZCPFBTIRWPRT-UHFFFAOYSA-N), Nonylphenol (XPCLSVISJWLKJE-UHFFFAOYSA-M).

all the best,
Sukis

@stitam
Copy link
Contributor

stitam commented Jun 23, 2020

Thank you @Sukis123 for opening this issue!

This is strange, I couldn't reproduce your error.

2-Ethyl-5,5-dimethyl-1,3-dioxolane:

get_cid("RQZCPFBTIRWPRT-UHFFFAOYSA-N", from = "inchikey")
Querying RQZCPFBTIRWPRT-UHFFFAOYSA-N. OK (HTTP 200).
# A tibble: 1 x 2
  query                       cid     
  <chr>                       <chr>   
1 RQZCPFBTIRWPRT-UHFFFAOYSA-N 22754987

Nonylphenol

get_cid("XPCLSVISJWLKJE-UHFFFAOYSA-M", from = "inchikey")
Querying XPCLSVISJWLKJE-UHFFFAOYSA-M. OK (HTTP 200).
More then one Link found for 'XPCLSVISJWLKJE-UHFFFAOYSA-M'. 

Returning all matches. 

# A tibble: 2 x 2
  query                       cid     
  <chr>                       <chr>   
1 XPCLSVISJWLKJE-UHFFFAOYSA-M 168739  
2 XPCLSVISJWLKJE-UHFFFAOYSA-M 23688932

I am using webchem 1.0.0. which was released on 28th May. Can you please check that you are running the same version?

@QizhiSu
Copy link
Author

QizhiSu commented Jun 23, 2020

Well, thanks a lot. I will double-check.

@stitam stitam self-assigned this Mar 1, 2021
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

2 participants