Basic Tutorial

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