Daylight Summer School 1998, July 28-30, St. John's College, Santa Fe, NM

Daylight Worksheet - Rubicon

Rubicon, "Rule-Based Invention of Conformations", generates 3D coordinates for a TDT file using a simple set of rules, or rules generated from a training set with autorules.

  1. Generate 3D coordinates to the day1.tdt dataset created in the PCModels exercise or use the ~mug/data/day1.tdt file.
  2. Generate 3D coordinates using rules generated from a training set and autorules. Obtain the training set from a substructural search of the medchem98demo database and thorlookup to obtain the $D3D data.

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