This page remains available mainly as an historical document

Most or all of the features are no longer available via the CDS/DL website since provision of the EPSRC UK national Chemical Database Service has been taken over by the Royal Society of Chemistry from 1st January 2013.

Some related features may be available via the RSC/CSD portal. For details of what is currently available on the CDS/DL website and also links to the RSC/CDS portal follow the link to the CDS/DL Homepage.

The information below was produced before January 2013 and may be incorrect at the present time.

BABEL

BABEL is a program designed to inter-convert a number of file formats. Open Babel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to inter-convert between many file formats used in molecular modeling and computational chemistry.

Features currently include:

Usage:       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)
   

Report Bugs to openbabel-discuss@lists.sourceforge.net.

Note: See also the program Bedlam

Open Babel and Babel can be obtained from:- http://sourceforge.net/projects/openbabel/

The old version of Babel is available from the following:- The precompiled versions are also available from:

Babel is availiable via annonymous ftp from:
from the mirror site ftp.fu-berlin.de

Any questions regarding BABEL should be directed to

babel@mercury.aichem.arizona.edu