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Filter includes an implementation of the XLogP algorithm [5]. We chose the XLogP in part because its atom-type contribution allows calculation of the XLogP contribution of any fragment in a molecule and allows minimal corrections to a simple additive form to calculate the LogP of any molecule made from combinations of fragments. Further, though the method contains many many free parameters, its simple linear form allows for ready interpretation of the model and most of the parameters in the model make rational sense.
Unfortunately, when implementing the original algorithm as published, we found several difficult details. First, the internal-hydrogen bond term was calculated using a single 3D conformation. We found this both arbitrary and unnecessary. This arbitrary 3D calculation has been replaced with a 2D approach to recognition of common internal-hydrogen bonds. In our tests, this 2D method worked comparably to the published 3D algorithm. Next, we found the training set had a few subtle atom-type inconsistencies. We corrected both of these problems and refit to the original XLogP training data. This implementation gives results that are quite similar to the original XLogP algorithm, so we call it OEXLogP to distinguish it from the original method.
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