Daylight Summer School 1999, June 15-17, St. John's College, Santa Fe, NM

Daylight Worksheet - Rubicon--SHOW 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 ~mug/data/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 medchem98demo database and thorlookup to obtain the $D3D data.

Daylight Chemical Information Systems Inc.