petermr / CEVOpen

Contentmining of Open phytochemical literature for medicinal activities
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Chemical compound lookup in PubChem. #47

Closed ambarishK closed 4 years ago

ambarishK commented 4 years ago

https://pubchem.ncbi.nlm.nih.gov/ - Used for name lookup and checking for the availability of compound name into the repository.

https://pubchem.ncbi.nlm.nih.gov/idexchange/idexchange.cgi - PubChem identifier exchange services.

PubChem identifier exchange services and PUG REST API performs equally well.

PUG REST documentation

Example for the PubChem identifiers exchange services - PubChem services PubChemidenfiersexchangeservices

In case of batch retrieval, browse for the .csv file containing list if compound names.

I found it easier than PUG REST API as it does not ask for replacing white-space or parentheses with appropriate notations like %20, %28 or %29.

Both services performs equally well as I passed-on the unresolved compound names to both of them (after placing notations for white-space, parentheses to PUG REST API) generated results are similar.

For example -

C4995      iso-borneol

PubChem identifier exchange services                               PUG REST API
                                                                                           url - (https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/iso-borneol/cids/xml)
         Result set is empty                                                  <Message>No CID found</Message>

C5044     isobonyl acetate

         Result set is empty                                                     url - https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/isobonyl%20acetate/cids/xml)
                                                                                       <Message>No CID found</Message>          

C828       (4Z)-decenal

        Result set is empty                                                      url - 

                                           (https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/%284Z%29-decenal/cids/xml)
                                                                                      <Message>No CID found</Message>