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Holding structures in Reactions #915

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goldmanm opened this issue Feb 24, 2017 · 1 comment
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Holding structures in Reactions #915

goldmanm opened this issue Feb 24, 2017 · 1 comment
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abandoned abandoned issue/PR as determined by actions bot stale stale issue/PR as determined by actions bot

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@goldmanm
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Reaction objects hold lists of species/objects/indexes depending on where it is in the code. This leads to confusion in what methods accept what types of reactions.

Currently any reaction generated using families estimation is a TemplateReaction stored with molecule objects, created in generateReactions. In makeNewReaction, it converts the molecules into species objects, and then generates resonance isotomers and thermo.

It may be better to always have species objects in reactions, and whenever TemplateReactions are called in family.py, they use the species.molecule[0]. (or add a property called reactantsMol in TemplateReaction)

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This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

@github-actions github-actions bot added the stale stale issue/PR as determined by actions bot label Jun 22, 2023
@github-actions github-actions bot added the abandoned abandoned issue/PR as determined by actions bot label Jul 23, 2023
@github-actions github-actions bot closed this as not planned Won't fix, can't repro, duplicate, stale Jul 23, 2023
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