Required Parameters

-dbase <filename>

File containing one or more 3D molecules to score against a reference or query molecule. If only this flag is given, EON will use the first molecule in the dbase file as the query and score all the remaining molecules against it. This is most useful when scoring ROCS results when ROCS was run with -eon_input equal to true since the ROCS query and therefore EON query will be the first in the input file. The query or reference molecule can also be specified separately using the -query flag below.

File format for -dbase can be one of:

File type

Extension

OEBinary

.oeb .oeb.gz

SDF

.sdf .mol .sdf.gz .mol.gz

MOL2

.mol2 .mol2.gz

PDB

.pdb .ent .pdb.gz .ent.gz

MacroModel

.mmod .mmod.gz