Introduction¶
Overview¶
EON is a tool for aligning and scoring a database of molecules based on similarity in molecular shape and electrostatic property. Electrostatic property is described by either charge denstity (the default option) or potential. The scores are used to rank molecules based on the probability that they share relevant (biological) properties with the query molecule.
EON does not require prealigned molecules.
The alignment and scoring is done internally with molecular shape and charge density
similarity. When EON is run in the -potential true mode, the
aligned geometries are scored with molecular shape and potential similarity.
The inputs into EON are a database of molecules in at least one 3D conformation, and a query molecule. The minimal output is a file of the best alignments and shape and electrostatic similarity scores for each of the database molecules to the query.