Basic Tutorial: Difference between revisions

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Revision as of 18:10, 8 October 2012

See SEA

To run SEA we need three query files:

  • smiles : The separator between smiles and IDs is a semicolumn
  • fingerprints : Separator is also a semicolumn. Can be generated by the following command:
  > sea-molecule-fingerprint
  • set file : First element is the set code, the second is the set description, the third is the list of compound IDs in the set separated by a coumn.


For the reference sets we need the same three files plus the model file, generated from SEA.

The actual command is:

 > sea-run -f model_fit_file model_set_file query_set_file