15 Chemical Structure Handling Most common structure formats you need to know: SMILESSMILES/SMARTS - Simplified Molecular Input Line Entry Specification SDFSDF/MOL - Structure Data File InChIInChI/InChIkey - IUPAC International Chemical Identifier PDBPDB - Protein Data Bank CMLCML - Chemical Markup Language Some problems: Data format needs to be based on Open Standard (problem with SMILES, ok with CML) Stereo and aromatic bond information needs to be saved (ok with SDF) Format needs to be small in space for millions of compounds (ok with SMILES) SMILES notation needs to be unique (problem with SMILES) Structure representation should be portable and based on Open Standard (ok with CML) Moronic Acid - CID: 489941
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