Use SMARTS in XLogP instead of MCS UIT - #656
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egonw
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December 9, 2020 06:11
…s now clearer what each pattern is and should run slightly faster since UIT is an MCS finding alogrithm instead of a simple substructure match.
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johnmay
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February 5, 2022 13:13
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Providing all checks okay - this is good to go. I never had time to lookup the paper but it is now cleaner |
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There are better LogP predictors (e.g. ALogP and JPLogP) - on the one hand I think hmm this could be useful to preserve for prosperity. However often the methods have very obvious coding bugs/misunderstandings.
Like here... the alpha amino pattern expected by the tests doesn't match proline.
Also works on explicit hydrogens - sigh. Anyways tests are parsing but that doesn't mean much so want to read the XLogP paper to see how faithful this is to the actual description.