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

Daylight Worksheet - Rubicon...WITH HINTS

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 drugs.tdt dataset created in the PCModels exercise or use the drugs.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 medchem00 database and thorlookup to obtain the $D3D data.

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