babel [-i<input-type>] <name> [-o<output-type>] <name>
Currently supported input types:-
alc -- Alchemy file |
prep -- Amber PREP file |
bs -- Ball & Stick file |
caccrt -- Cacao Cartesian file |
ccc -- CCC file |
c3d1 -- Chem3D Cartesian 1 file |
c3d2 -- Chem3D Cartesian 2 file |
cml -- Chemical Markup Language file |
crk2d -- CRK2D: Chemical Resource Kit 2D file |
crk3d -- CRK3D: Chemical Resource Kit 3D file |
box -- Dock 3.5 Box file |
dmol -- DMol3 Coordinates file |
feat -- Feature file |
gam -- GAMESS Output file |
gamout -- GAMESS Output file |
gpr -- Ghemical Project file |
mm1gp -- Ghemical MM file |
qm1gp -- Ghemical QM file |
hin -- HyperChem HIN file |
jout -- Jaguar Output file |
bin -- OpenEye Binary file |
mmd -- MacroModel file |
mmod -- MacroModel file |
out -- MacroModel file |
dat -- MacroModel file |
car -- MSI Biosym/Insight II CAR file |
sdf -- MDL Isis SDF file |
sd -- MDL Isis SDF file |
mdl -- MDL Molfile file |
mol -- MDL Molfile file |
mopcrt -- MOPAC Cartesian file |
mopout -- MOPAC Output file |
mmads -- MMADS file |
mpqc -- MPQC file |
bgf -- MSI BGF file |
nwo -- NWChem Output file |
pdb -- PDB file |
ent -- PDB file |
pqs -- PQS file |
qcout -- Q-Chem Output file |
res -- ShelX file |
ins -- ShelX file |
smi -- SMILES file |
mol2 -- Sybyl Mol2 file |
unixyz -- UniChem XYZ file |
vmol -- ViewMol file |
xyz -- XYZ file |
Currently supported output types:-
alc -- Alchemy file |
bs -- Ball & Stick file |
caccrt -- Cacao Cartesian file |
cacint -- Cacao Internal file |
cache -- CAChe MolStruct file |
c3d1 -- Chem3D Cartesian 1 file |
c3d2 -- Chem3D Cartesian 2 file |
ct -- ChemDraw Connection Table file |
cht -- Chemtool file |
cml -- Chemical Markup Language file |
crk2d -- CRK2D: Chemical Resource Kit 2D file |
crk3d -- CRK3D: Chemical Resource Kit 3D file |
cssr -- CSD CSSR file |
box -- Dock 3.5 Box file |
dmol -- DMol3 Coordinates file |
feat -- Feature file |
fh -- Fenske-Hall Z-Matrix file |
gamin -- GAMESS Input file |
inp -- GAMESS Input file |
gcart -- Gaussian Cartesian file |
gau -- Gaussian Input file |
gpr -- Ghemical Project file |
gr96a -- GROMOS96 (A) file |
gr96n -- GROMOS96 (nm) file |
hin -- HyperChem HIN file |
jin -- Jaguar Input file |
bin -- OpenEye Binary file |
mmd -- MacroModel file |
mmod -- MacroModel file |
out -- MacroModel file |
dat -- MacroModel file |
sdf -- MDL Isis SDF file |
sd -- MDL Isis SDF file |
mdl -- MDL Molfile file |
mol -- MDL Molfile file |
mopcrt -- MOPAC Cartesian file |
mmads -- MMADS file |
bgf -- MSI BGF file |
csr -- MSI Quanta CSR file |
nw -- NWChem Input file |
pdb -- PDB file |
ent -- PDB file |
pov -- POV-Ray Output file |
pqs -- PQS file |
report -- Report file |
qcin -- Q-Chem Input file |
smi -- SMILES file |
fix -- SMILES Fix file |
mol2 -- Sybyl Mol2 file |
txyz -- Tinker XYZ file |
txt -- Titles file |
unixyz -- UniChem XYZ file |
vmol -- ViewMol file |
xed -- XED file |
xyz -- XYZ file |
zin -- ZINDO Input file |
Additional options :
-f <#> Start import at molecule # specified
-l <#> End import at molecule # specified
-d Delete Hydrogens
-h Add Hydrogens
-hpH Add Hydrogens appropriate for pH (use transforms in phmodel.txt)
-c Center Coordinates
-x[flags] XML.CML options (e.g. -x1ac)
1 output CML V1.0 (default)
2 output CML V2.0 (Schema)
a output array format for atoms and bonds (default <atom>)
p prettyprint output (not implemented)
n output namespace (default no namespace)
c use 'cml' as output namespace prefix (else default) (forces n)
d output DOCTYPE (default none)
g debug output
v add XML version (declaration)