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ReactionMechanismGenerator / RMG-website

A Django-powered website for Reaction Mechanism Generator (RMG)
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ValueError: cannot convert float NaN to integer #260

Closed alongd closed 7 months ago

alongd commented 1 year ago

I was searching for the reaction HOCO <=> CO + OH on the website (in SMILES: O[C]=O <=> [C-]#[O+] + [OH]), and got the following error:

image

The error persists every time I try this specific query

jonwzheng commented 7 months ago

Hi Alon: I looked into this and the root cause is that the Glarborg libraries includes some rates for the reverse reaction that are 0: https://rmg.mit.edu/database/kinetics/libraries/Glarborg/C1/150/ https://rmg.mit.edu/database/kinetics/libraries/Glarborg/C2/378/ https://rmg.mit.edu/database/kinetics/libraries/Glarborg/C3/478/

and the inverse of 0 results in nan which causes a problem with the rendering. I am working on a patch to fix this.

jonwzheng commented 7 months ago

Fixed with #276