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Source of CX properties (logP, logD) #11

Closed ellimilial closed 6 months ago

ellimilial commented 6 months ago

Dear ChEMBL team,

I wanted to double check the source of CX properties (i.e. CX_LogP, CX_MOST_BPKA etc.) in the latest (ChEMBL 33) release.

1) ChEMBL FAQ states that since version 26, they are "calculated using ChemAxon tools".

2) The latest I could find in the publications was in Mendez et al 2019, which concerned version 24 indicating they were "still calculated with ACD/Labs software (12.01)". I could not find any updates since.

3) API schema notes ACD/Labs 12.01.

Your help would be much appreciated!

Emma-Manners commented 6 months ago

Thanks for the question.

We have been using ChemAxon tools since version 26; the FAQs and release notes are correct (http://chembl.blogspot.com/2020/03/chembl-26-released.html). The properties calculated with ChemAxon tools have the CX_prefix.

We will update the API schema notes - thanks for highlighting this error.

ellimilial commented 6 months ago

Thank you very much for your response and for clarifying this for me!