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

Open QizhiSu opened this issue 4 years ago • 2 comments

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

QizhiSu avatar Jun 23 '20 06:06 QizhiSu

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?

stitam avatar Jun 23 '20 20:06 stitam

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

QizhiSu avatar Jun 23 '20 20:06 QizhiSu