Daylight Summer School 2001, June 5-7, Santa Fe, NM

Daylight Worksheet - PCModels/PCFilters --WITH HINTS!

PCModels can be used from an XView interface (xvpcmodels) or from the command line (clogp and cmr). These exercises will introduce you to xvpcmodels and teach you how to generate and interpret clogp/cmr values for a test dataset.

  1. Calculate clogp and cmr value for dopamine (NCCc1ccc(O)c(O)c1) and compare with results from the last exercise using xvpcmodels.

  2. Calculate clogp and cmr values for the SAMPLE.medchem.smi dataset. (file is at
  3. With right mouse button in white background of the input window select "File-->Open" and the following window will appear

    The contents of the SAMPLE.medchem.smi data set should appear in the Input window

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