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