Required ParametersΒΆ

-query flag inputs the query or reference molecule.

-in (-dbase)

Inputs file containing one or more 3D molecules to overlay and score against a reference or query molecule.

File format for -in 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