chembl/chembl_webresource_client

Discrepancy in results searching a molecule - doenst give exact match

MuthuV-c303825 opened this issue · 0 comments

Hi,

I am trying to search a molecule to get the chembl_id and then check for its MoA.
so for few cases im not finding the match which I was able to see in the webbrowser search.
(when the name is molecule name is exactly the same as the passed in value )

for instance:
molecule.search('Methotrexate')
gives me the chembl_id : CHEMBL426
which has the undefined name and synonym having Methotrexate.

but when I search in web I see
chembl_id : CHEMBL34259 is the exact match which matches the name and also the synonym

Im curious to know what the possible reason might be.
or am I doing some thing wrong which is fetching me wrong id.

the notebook:
https://github.com/eloyfelix/chembl_multitask/blob/master/name2chembl.ipynb
example I tried

matches, where = name2chembl('Methotrexate')
matches[0]['molecule_chembl_id']
'CHEMBL34259'

so should I Use name2chembl for identifying the correct id or im doing some thing wrong with molecule.search('Methotrexate')

Thanks,
Muthu

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