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Supported File Formats and Options
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J. Cheminf.
2011
,
3
, 33
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Supported File Formats and Options
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Canonical SMILES format (can)
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Common cheminformatics formats
ΒΆ
Canonical SMILES format (can)
Write Options
Chemical Markup Language (cml, mrv)
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Write Options
Comments
InChI format (inchi)
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Comments
InChIKey (inchikey)
MDL MOL format (mdl, mol, sd, sdf)
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Write Options
Protein Data Bank format (ent, pdb)
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Write Options
SMILES format (smi, smiles)
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SMILES format using Smiley parser (smy)
Hydrogen with Hydrogen Count
Unmatched Ring Bond
Conflicting Ring Bonds
Invalid Ring Bonds
Invalid Chiral Valence
Invalid Chiral Hydrogen Count
Sybyl Mol2 format (ml2, mol2, sy2)
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Open Babel 3.0.1 documentation
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Supported File Formats and Options
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