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chembl / chembl_webresource_client

Official Python client for accessing ChEMBL API
https://www.ebi.ac.uk/chembl/api/data/docs
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Discrepancy in results searching a molecule - doenst give exact match #95

Open MuthuV-c303825 opened 3 years ago

MuthuV-c303825 commented 3 years ago

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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