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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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A `phase` or `texture` field for Compound and ReactionInput #696

Closed qai222 closed 2 weeks ago

qai222 commented 11 months ago

Is your feature request related to a problem? Please describe. The physical state of reactants can be important for reproducing a reaction (especially the choice of appropriate addition devices). So far no dedicated fields for this.

Describe the solution you'd like A phase or texture field at both Compound and ReactionInput levels. The value can be a Texture message, although it does not include the gas phase explicitly.

bdeadman commented 5 months ago

I will check this and update status. Might need to open an issue on ord-interface to provide new fields there.

bdeadman commented 3 months ago

Need to add a texture input field to ReactionInput on the contributions interface.

skearnes commented 2 weeks ago

@bdeadman is this issue done?

bdeadman commented 2 weeks ago

ord-schema side was done in ord-schema PR 698. Just need to update the interfaces. There is an issue for that open-reaction-database/ord-interface#75 so will close this one.