Report FileΒΆ

The EON report file format appears as a tab-delimited file 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.
EONQuery
This is the name of the query molecule.
Rank
The numerical ranking in the hitlist, based on the chosen score to rank by. Using the defaults, this is ET_combo. Can be altered by using -rankby command line switches. If no hitlist was used in the calculation, this field will be 0 (zero).
ET_pb
This is the value of electrostatic Tanimoto, using full Poisson-Boltzmann (PB) electrostatics.
ET_coul
This is the value of electrostatic Tanimoto using only the coulombic part of PB electrostatics.
ET_combo
Sum of ET_pb and EON_shape_tani. This is a useful score that takes into account both shape match and ET match.
EON_shape_tani
This the shape Tanimoto between the given molecule and the query. For calculations that use -shapeonly, this will be the same as the output Tanimoto from ROCS. When EON is allowed to alter terminal torsion, this will give the final shape Tanimoto.