分子结构转换软件OpenBabel2.4.1软件支持的文件格式

作者：shims

Babel命令行模式支持的文件格式非常多，主要有：

• acr -- Carine ASCI Crystal
• alc -- Alchemy format
• arc -- Accelrys/MSI Biosym/Insight II CAR format [Read-only]
• bgf -- MSI BGF format
• box -- Dock 3.5 Box format
• bs -- Ball and Stick format
• c3d1 -- Chem3D Cartesian 1 format
• c3d2 -- Chem3D Cartesian 2 format
• caccrt -- Cacao Cartesian format
• cache -- CAChe MolStruct format [Write-only]
• cacint -- Cacao Internal format [Write-only]
• can -- Canonical SMILES format
• car -- Accelrys/MSI Biosym/Insight II CAR format [Read-only]
• ccc -- CCC format [Read-only]
• cdx -- ChemDraw binary format [Read-only]
• cdxml -- ChemDraw CDXML format
• cht -- Chemtool format [Write-only]
• cif -- Crystallographic Information File
• cml -- Chemical Markup Language
• cmlr -- CML Reaction format
• com -- Gaussian 98/03 Cartesian Input [Write-only]
• copy -- Copies raw text [Write-only]
• crk2d -- Chemical Resource Kit 2D diagram format
• crk3d -- Chemical Resource Kit 3D format
• csr -- Accelrys/MSI Quanta CSR format [Write-only]
• cssr -- CSD CSSR format [Write-only]
• ct -- ChemDraw Connection Table format
• dmol -- DMol3 coordinates format
• ent -- Protein Data Bank format
• fa -- FASTA format [Write-only]
• fasta -- FASTA format [Write-only]
• fch -- Gaussian formatted checkpoint file format [Read-only]
• fchk -- Gaussian formatted checkpoint file format [Read-only]
• fck -- Gaussian formatted checkpoint file format [Read-only]
• feat -- Feature format
• fh -- Fenske-Hall Z-Matrix format [Write-only]
• fix -- SMILES FIX format [Write-only]
• fpt -- Fingerprint format [Write-only]
• fract -- Free Form Fractional format
• fs -- Open Babel FastSearching database
• fsa -- FASTA format [Write-only]
• g03 -- Gaussian 98/03 Output [Read-only]
• g98 -- Gaussian 98/03 Output [Read-only]
• gam -- GAMESS Output [Read-only]
• gamin -- GAMESS Input [Write-only]
• gamout -- GAMESS Output [Read-only]
• gau -- Gaussian 98/03 Cartesian Input [Write-only]
• gjc -- Gaussian 98/03 Cartesian Input [Write-only]
• gjf -- Gaussian 98/03 Cartesian Input [Write-only]
• gpr -- Ghemical format
• gr96 -- GROMOS96 format [Write-only]
• hin -- HyperChem HIN format
• inchi -- IUPAC InChI [Write-only]
• inp -- GAMESS Input [Write-only]
• ins -- ShelX format [Read-only]
• jin -- Jaguar input format [Write-only]
• jout -- Jaguar output format [Read-only]
• mdl -- MDL MOL format
• mmd -- MacroModel format
• mmod -- MacroModel format
• mol -- MDL MOL format
• mol2 -- Sybyl Mol2 format
• molreport -- Open Babel molecule report [Write-only]
• moo -- MOPAC Output format [Read-only]
• mop -- MOPAC Cartesian format
• mopcrt -- MOPAC Cartesian format
• mopin -- MOPAC Internal
• mopout -- MOPAC Output format [Read-only]
• mpc -- MOPAC Cartesian format
• mpd -- Sybyl descriptor format [Write-only]
• mpqc -- MPQC output format [Read-only]
• mpqcin -- MPQC simplified input format [Write-only]
• nw -- NWChem input format [Write-only]
• nwo -- NWChem output format [Read-only]
• pc -- PubChem format [Read-only]
• pcm -- PCModel format
• pdb -- Protein Data Bank format
• pov -- POV-Ray input format [Write-only]
• pqs -- Parallel Quantum Solutions format
• prep -- Amber Prep format [Read-only]
• qcin -- Q-Chem input format [Write-only]
• qcout -- Q-Chem output format [Read-only]
• report -- Open Babel report format [Write-only]
• res -- ShelX format [Read-only]
• rxn -- MDL RXN format
• sd -- MDL MOL format
• sdf -- MDL MOL format
• smi -- SMILES format
• sy2 -- Sybyl Mol2 format
• tdd -- Thermo format
• test -- Test format [Write-only]
• therm -- Thermo format
• tmol -- TurboMole Coordinate format
• txyz -- Tinker MM2 format [Write-only]
• unixyz -- UniChem XYZ format
• vmol -- ViewMol format
• xed -- XED format [Write-only]
• xml -- General XML format [Read-only]
• xyz -- XYZ cartesian coordinates format
• yob -- YASARA.org YOB format
• zin -- ZINDO input format [Write-only]