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.
- This is the name of the database molecule.
- This is the name of the query molecule.
- 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).
- This is the value of electrostatic Tanimoto, using full
Poisson-Boltzmann (PB) electrostatics.
- This is the value of electrostatic Tanimoto using only the
coulombic part of PB electrostatics.
- Sum of ET_pb and EON_shape_tani. This is a useful
score that takes into account both shape match and ET match.
- 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.