babel

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)
原文地址:https://www.cnblogs.com/greencolor/p/2105222.html