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