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Is your feature request related to a problem? Please describe.
Record the stoichiometric coefficients of the main chemical equation (assumed following #682) to have a balanced equation.
Describe the solution you'd like
A field at the Compound level. The coefficient should be additive for the same Compound.
(without modifying the current schema) convention: for the main chemical equation, the stoichiometric coefficient of a Compound is recorded as a custom CompoundIdentifier whose value is the stringified stoichiometric coefficient.
extend Amount.kind to include stoichiometric coefficients.
Describe alternatives you've considered
Something at the Reaction level, ex. a balanced reaction SMILES as a ReactionIdentifier. The problem here is although I can have a balanced equation,
I have to have all Compounds identified by SMILES.
If the same Compound appears in multiple ReactionInputs, I have no way to know the exact coefficient of one Compound in a specific ReactionInput.
The text was updated successfully, but these errors were encountered:
Is your feature request related to a problem? Please describe.
Record the stoichiometric coefficients of the main chemical equation (assumed following #682) to have a balanced equation.
Describe the solution you'd like
A field at the
Compound
level. The coefficient should be additive for the sameCompound
.Compound
is recorded as a customCompoundIdentifier
whose value is the stringified stoichiometric coefficient.Amount.kind
to include stoichiometric coefficients.Describe alternatives you've considered
Something at the
Reaction
level, ex. a balanced reaction SMILES as aReactionIdentifier
. The problem here is although I can have a balanced equation,Compound
s identified by SMILES.Compound
appears in multipleReactionInput
s, I have no way to know the exact coefficient of oneCompound
in a specificReactionInput
.The text was updated successfully, but these errors were encountered: