open-reaction-database / ord-schema

Schema for the Open Reaction Database
https://open-reaction-database.org
Apache License 2.0
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side product and byproduct #682

Closed qai222 closed 1 year ago

qai222 commented 1 year ago

Is your feature request related to a problem? Please describe. There should be a way to tell if a non-desired product is a side product or a byproduct.

We already have a univalued reaction_role field for each compound, which implies a main chemical equation (based on which reaction_roles are assigned).

Describe the solution you'd like extend the enum ReactionRoleType to include SIDE_PRODUCT

    // If a ProductCompound has reaction_role == PRODUCT and is_desired_product == True,
    // then it is the desired product of the main chemical equation.
    // If a ProductCompound has reaction_role == PRODUCT and is_desired_product == False,
    // then it is a byproduct product of the main chemical equation.
    // If a ProductCompound has reaction_role == SIDE_PRODUCT,
    // then it is a product not in the main chemical equation.
    SIDE_PRODUCT = 9;