Required Parameters

-in <filename>

File containing a molecule to be fit to density.

File type Extension
SMILES .smi .ism .smi.gz .ism.gz
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
-out <filename>

File containing resulting conformations exported in the following formats:

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
-map <filename>

Input density grid used to fit ligand. Note that mtz files have additional settings, see MTZ File Options

Grid File type Extension
MTZ .mtz
OpenEye .grd
Grasp .phi
CCP4 .map .ccp4
XPLOR .xplor xplmap
ASCII Grid .agd