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open-reaction-database / ord-schema

Schema for the Open Reaction Database
https://open-reaction-database.org
Apache License 2.0
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Some selectivity types rely on a desired isomer #747

Open qai222 opened 1 month ago

qai222 commented 1 month ago

Currently EE ER DR are defined based on a desired isomer.

    enum SelectivityType {
      UNSPECIFIED = 0;
      CUSTOM = 1;
      EE = 2;  // Enantiomeric excess as a percentage (desired - undesired).
      ER = 3;  // Enantiomeric ratio. (x:1) (desired / undesired).
      DR = 4;  // Diasteromeric ratio. (x:1) (desired / undesired).
      EZ = 5;  // Alkene geometry ratio. (x:1) (E / Z)
      ZE = 6;  // Alkene geometry ratio. (x:1) (Z / E)
    }

It seems to me that this implies there are exactly two ProductCompound instances, and only one of them is desired. This could be ambiguous when there are other products for which the user has to look at the structures and decide which two of the products are enantiomers/diasteromers.