structurelevels
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structurelevels [2012/10/15 12:24] – created sanmark | structurelevels [2012/10/15 18:05] – sanmark | ||
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In the mcule database chemical structures can be described in three structure specification levels: conformers, structures and compounds. | In the mcule database chemical structures can be described in three structure specification levels: conformers, structures and compounds. | ||
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// | // | ||
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+ | ^Structure specification level ^Identical | ||
+ | |Compound | ||
+ | |Structure | ||
+ | |Conformer | ||
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+ | 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. | ||
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+ | // | ||
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+ | ===Relations=== | ||
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+ | The three structure levels have the following relations: // | ||
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+ | ===Relation to products=== | ||
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+ | //Product// is a special entry type that can appear on the mcule.com’s interface. It is connected to the chemical structures stored in the mcule database. Suppliers’ // | ||
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+ | In the mcule system only // | ||
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+ | ===Comparison to user structures/ | ||
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+ | During the registration user structures/ | ||
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+ | During calculations they are treated similar to // | ||
structurelevels.txt · Last modified: 2013/02/07 09:59 by sanmark