Basic Tutorial: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 6: | Line 6: | ||
For the reference sets we need the same three files plus the | 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 | |||
Revision as of 20:58, 14 September 2012
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