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I'd like to get this rxn stoichiometry into Julia #81

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feeburn1 opened this issue Aug 26, 2022 · 10 comments
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I'd like to get this rxn stoichiometry into Julia #81

feeburn1 opened this issue Aug 26, 2022 · 10 comments

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@feeburn1
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...convert to rate equations and then use phys props datasheet to calk Keq and ks from LFER
rxn.txt is the stoichiometry, rate is set of rate eqn (dydt), LHHW is has the adsorbtion denominator.
could you see what it would take to creat the odes in Julia? I have a proplist.dat that has Hform, Gform, S for each species to get Keq

LHHW.txt
rate.txt
rxn.txt
@isaacsas
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These seem to be in some other file format, so you’d have to convert them to work with Catalyst or ReactionNetworkImporters.

@isaacsas
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I suggest looking through the first three Catalyst tutorials starting with https://catalyst.sciml.ai/stable/tutorials/using_catalyst/. This should show you how to specify reactions in Catalyst, and hopefully make it clearer how to covert over your current input files.

@feeburn1
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feeburn1 commented Aug 26, 2022 via email

@feeburn1
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feeburn1 commented Aug 27, 2022 via email

@isaacsas
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Maybe @yewalenikhil65 would be interested?

@yewalenikhil65
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I would love to take a shot at this, but i am pretty much tied up till atleast september 15th. Wild idea, can we parse the reactions as strings from those text file into julia syntax or catalyst syntax straightway ? I guess its not much far from Catalyst syntax

@feeburn1
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feeburn1 commented Aug 31, 2022 via email

@feeburn1
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feeburn1 commented Aug 31, 2022 via email

@feeburn1
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feeburn1 commented Aug 31, 2022 via email

@isaacsas
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I'm going to close this as it isn't really ReactionNetworkImporters related anymore (i.e. this is about some other file format we don't support).

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@isaacsas @yewalenikhil65 @feeburn1