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structurelevels [2012/10/15 12:29] sanmarkstructurelevels [2012/10/15 12:33] sanmark
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 //**Compounds**// refer to chemical compounds that can be represented by multiple molecular structures, i.e. with multiple tautomeric and protonation forms. Their [[stereonotations|stereo configuration]] can be well-defined as well as fully or partially unknown / undefined, similarly to the case of //structures//. //**Compounds**// refer to chemical compounds that can be represented by multiple molecular structures, i.e. with multiple tautomeric and protonation forms. Their [[stereonotations|stereo configuration]] can be well-defined as well as fully or partially unknown / undefined, similarly to the case of //structures//.
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 +^Structure specification level ^Identical                                           ^Different ^
 +|Compound                      |Mesomers, tautomers, protonation states, conformers | Stereoisomers |
 +|Structure                     |Mesomers, conformers                                | Stereoisomers, tautomers, protonation states |
 +|Conformer                     |Mesomers                                            |Stereoisomers, tautomers, protonation states, conformers |
  
 Chemical structures with different stereo configurations are distinguished at all specification levels. Depending on the stereo configuration type, they represent a single isomer or a set of potential isomers and/or mixtures of isomers. (figure) Their stereo configurations are treated identical if and only if the represented isomers / set of isomers are identical. If the configuration differs, the chemical structures are treated as different database entries. Chemical structures with different stereo configurations are distinguished at all specification levels. Depending on the stereo configuration type, they represent a single isomer or a set of potential isomers and/or mixtures of isomers. (figure) Their stereo configurations are treated identical if and only if the represented isomers / set of isomers are identical. If the configuration differs, the chemical structures are treated as different database entries.
structurelevels.txt · Last modified: 2013/02/07 09:59 by sanmark