Report File

The EON report file format appears as a csv file eon_hitlist_rpt.csv with the following fields. Since the names of the query and the hits are of indeterminate length, fixed size fields for these names could result in loss of information. Unfortunately this gives a file that is hard to read in a terminal session, but it can easily be read into a spreadsheet program or into the data manager in VIDA.

Name

This is the name of the database molecule.

SMILES

This is the SMILES string of the database molecule.

Shape Tanimoto

This is the shape Tanimoto of the given database molecule with respect to query molecule.

Charge Tanimoto

This is the charge Tanimoto with respect to query molecule. Note, that this field is only output when -potential false is used.

Potential Tanimoto

This is the potential Tanimoto with respect to query molecule. Note, that this field is only output when -potential true is used.

Shape + Charge Tanimoto Combo

Sum of Shape Tanimoto and Charge Tanimoto. This is a useful score that takes into account both shape match and (charge) ET match. Note that this field is only output when -potential false is used.

Shape + Potential Tanimoto Combo

Sum of Shape Tanimoto and Potential Tanimoto. This is a useful score that takes into account both shape match and (potential) ET match. Note that this field is only output when -potential true is used.