NodeXLogP

Other

Prediction of logP based on the atom-type method called XLogP, for details of the methodology see
Wang, R., Fu, Y., and Lai, L. A New Atom-Additive Method for Calculating Partition Coefficients, Journal of Chemical Information and Computer Sciences. vol. 37. 1997, pp. 615-621.

Input Ports

  1. Port Type: Data
    Table containing molecular structure based on which the logP shall be computed.

Output Ports

  1. Port Type: Data
    As input but with one additional column containing the XLogP value.

  1. Cheminformatics

    yipy0005 > Cheminformatics

  2. _01_ChemicalLibraryEnumeration

    This example flow will take an SDFile containing organic amines and acids and will perform a amide formation reaction. Y…
    knime > Examples > 50_Applications > _01_Chemical_Library_Enumeration > _01_ChemicalLibraryEnumeration