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chembl / GLaDOS

Web Interface for ChEMBL @ EMBL-EBI
https://www.ebi.ac.uk/chembl/
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Molecular species is null #1248

Closed Emma-Manners closed 4 years ago

Emma-Manners commented 4 years ago

The molecular species is null for some entries, I'm not sure why - is this correct?

e.g.

https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL171623/ https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL269644/ https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL1330792/ https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL1256668/ https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL2105678/ https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL550936/ https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL1762621/

eloyfelix commented 4 years ago

hi, this is correct since their CX Acidic pKa and CX Basic pKa values are null as well. I can see that some of the compounds have data in cx_logd and cx_logp fields so it's just chemaxon doesn't returning a value for them (for some good reason).

Emma-Manners commented 4 years ago

Great - shall I close?

eloyfelix commented 4 years ago

yup!