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side product and byproduct #682

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qai222 opened this issue Jun 6, 2023 · 0 comments · Fixed by #684
Closed

side product and byproduct #682

qai222 opened this issue Jun 6, 2023 · 0 comments · Fixed by #684
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enhancement New feature or request

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@qai222
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qai222 commented Jun 6, 2023

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).

  • The products of this equation = one desired product + a set of byproducts.
  • If a product is not on the right side of the main chemical equation, by definition it is a side product;
    • Side products are excluded in balancing the main chemical equation.

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;
@qai222 qai222 added the enhancement New feature or request label Jun 6, 2023
@qai222 qai222 mentioned this issue Jun 6, 2023
@qai222 qai222 mentioned this issue Jun 22, 2023
@skearnes skearnes linked a pull request Jul 1, 2023 that will close this issue
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