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molecular structure file conversion | ||||
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molecular structure file conversion | ||||
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The current list of supported formats can be displayed by running "babel -helpformats", and are as follows:
| extension | OEChem code | format | read | write | |
| smi | ( 1) OEFormat::SMI | SMILES | yes | yes | |
| mdl,mol,rxn | ( 2) OEFormat::MDL | MDL Mol | yes | yes | |
| ent,pdb | ( 3) OEFormat::PDB | PDB | yes | yes | |
| mol2,syb | ( 4) OEFormat::MOL2 | Tripos MOL2 | yes | yes | |
| bin | ( 5) OEFormat::BIN | OEBinary v1 | yes | no | |
| tdt | ( 6) OEFormat::TDT | Daylight TDT | no | no | |
| ism,isosmi | ( 7) OEFormat::ISM | Isomeric SMILES | yes | yes | |
| mol2h | ( 8) OEFormat::MOL2H | MOL2 with H | yes | yes | |
| sd,sdf | ( 9) OEFormat::SDF | MDL SDF | yes | yes | |
| can | (10) OEFormat::CAN | Canonical SMILES | yes | yes | |
| mf | (11) OEFormat::MF | Molecular Formula | no | yes | |
| xyz | (12) OEFormat::XYZ | XYZ | yes | yes | |
| fasta,seq | (13) OEFormat::FASTA | FASTA | yes | yes | |
| mopac,pac | (14) OEFormat::MOPAC | MOPAC | no | yes | |
| oeb | (15) OEFormat::OEB | OEBinary v2 | yes | yes | |
| dat,mmd,mmod | (16) OEFormat::MMOD | Macromodel | yes | yes | |
| sln | (17) OEFormat::SLN | Tripos SLN | no | yes | |
| rd,rdf | (18) OEFormat::RDF | MDL RDF | yes | no | |
| cdx | (19) OEFormat::CDX | ChemDraw CDX | yes | yes | |
| skc | (20) OEFormat::SKC | MDL ISIS Sketch | yes | no |
This list is completely determined by the OEChem library upon which Babel is built. Similarly, all applications with OEChem inside can normally handle these same formats.
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molecular structure file conversion | ||||
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