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Methods, Problems and Solutions

Available Software for Crystal Structure Conversion, Transformation and Interconversion

The CCP14 Homepage is at http://www.ccp14.ac.uk
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Refer Also: [Powder Data Conversion Software] | [Powder Data Visualisation] | [Peak Find/Profiling Software] | [Indexing Software] | [Unit Cell Refinement Software] | [Structure Conversion]

Known Available Software:

Additions/Corrections/Changes Welcome

In general, using a combination of the following programs, you should be able to interconvert from any decent format to another. Use of a spreadsheet such as Excel and/or a good freeware ASCII editor such as PFE (programmers file editor) [PFE Homesite] | [CCP14 PFE Mirror] may be required to trim and edit out some problems which some programs have reading file types such as Shelx *.INS.

Open Babel
  • Contact: hutchisn@chem.northwestern.edu
  • WEB SITE
  • Software for Molecular Structure Conversion

  • Import (as of Jan 2002): alc -- Alchemy file ; prep -- Amber PREP file ; bs -- Ball & Stick file ; caccrt -- Cacao Cartesian file ; ccc -- CCC file ; box -- Dock 3.5 Box file ; dmol -- DMol3 Coordinates file ; feat -- Feature file ; gam -- GAMESS Output file ; gamout -- GAMESS Output 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 ; mpqc -- MPQC file ; bgf -- MSI BGF file ; nwo -- NWChem Output file ; pdb -- PDB file ; qcout -- QChem Output file ; smi -- SMILES file ; mol2 -- Sybyl Mol2 file ; unixyz -- UniChem XYZ file ; xyz -- XYZ file ;

  • Export (as of Jan 2002): alc -- Alchemy file ; prep -- Amber PREP file ; bs -- Ball & Stick file ; caccrt -- Cacao Cartesian file ; ccc -- CCC file ; box -- Dock 3.5 Box file ; dmol -- DMol3 Coordinates file ; feat -- Feature file ; gam -- GAMESS Output file ; gamout -- GAMESS Output 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 ; mpqc -- MPQC file ; bgf -- MSI BGF file ; nwo -- NWChem Output file ; pdb -- PDB file ; qcout -- QChem Output file ; smi -- SMILES file ; mol2 -- Sybyl Mol2 file ; unixyz -- UniChem XYZ file ; xyz -- XYZ file ;

  • Original at http://openbabel.sourceforge.net/
  • Another Babel site at http://www.eyesopen.com/babel.html
  • Another Babel site at ftp://ccl.osc.edu/pub/chemistry/software/
  • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

  • OpenBabel download at http://prdownloads.sourceforge.net/openbabel/
  • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

  • Linux RPMS of traditional Babel at ftp://ftp.xray.ncsu.edu/pub/X-ray/babel/
  • [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]
Cryscon for Windows (Shareware)
  • Eric Dowty (dowty@shapesoftware.com)
  • As of 11th September 2000,
    • Will perform complex structure transformation and re-populate cells; merging atoms if going to higher symmetry, etc.
    • Will also transform HKL files as part of the process.
    • Will also calculate powder patterns and Precession style single crystal data

    • Import: Free Format, CCDC FDAT, Shelx, CIF, DBWS, LHPM, ICSD, ORTEP, XTLVIEW, ATOMS, RIETAN, GSAS, Am Mineral, Fullprof, Vibratz

    • Export: Free Formation, CCDC FDAT, Shelx, CIF, DBWS, LHPM, ICSD, ORTEP, Rietan, GSAS, Fullprof

  • Home site at http://www.shapesoftware.com/#anchor_cryscon
  • [UK CCP14 Web Mirror]
Ortep-3 for Windows
WinGX for Windows
Powder Cell for Windows
ICSD Web

Refer Also: [Powder Data Conversion Software] | [Powder Data Visualisation] | [Peak Find/Profiling Software] | [Indexing Software] | [Unit Cell Refinement Software] | [Structure Conversion]
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