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OPENBABEL   (1) manpage
OPENBABEL
1
June 23, 2003
  • NAME
      Open Babel - a converter for molecular modeling data files
  • SYNOPSIS
      babel [-i<input-type>] <infile> [-o<output-type>] <outfile>
  • DESCRIPTION
      Open Babel is a program designed to interconvert a number of file formats currently used in molecular modeling software.

  • OPTIONS
      If only input and ouput files are given, Open Babel will guess the file type from the filename extension.
      -c
      Center molecule
      -d
      Delete hydrogens
      -f <number>
      Start importing at molecule number specified
      -h
      Add hydrogens
      -hpH
      Add hydrogens appropriate for pH
      -i
      Specifies input format, see below for the available formats
      -l <number>
      End importing at molecule number specified
      -o
      Specifies output format, see below for the available formats
  • INPUT FORMATS
      Open Babel recognizes the following input formats:         alc -- Alchemy file         prep -- AMBER PREP file         bs -- Ball and Stick file         caccrt -- Cacao Cartesian file         ccc -- CCC file         c3d1 -- Chem3D Cartesian 1 file         c3d2 -- Chem3D Cartesian 2 file         cml -- Chemical Markup Language 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         qcout -- QChem Output file         res -- ShelX file         smi -- SMILES file         mol2 -- Sybyl Mol2 file         unixyz -- UniChem XYZ file         vmol -- ViewMol file         xyz -- XYZ file
  • OUTPUT FORMATS
      The following output formats may be written by Open Babel:         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         cml -- Chemical Markup Language 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         report -- Report file         qcin -- QChem 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 ".SH EXAMPLES "To convert an MM2 output file named mm2.grf to a MOPAC internal coordinate "input file named mopac.dat
      ".B babel ".RI -imm2out mm2.grf -omopint mopac.dat

  • AUTHOR
      Open Babel is derived from OElib, written by Matt Stahl, which is a rewrite of the classic babel program. Open Babel is currently maintained by Geoff Hutchison and Michael Banck.
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