Xiaorui Dong

Non-expected behavior in radical XYZ perception

1

- [X] I believe this to be a bug with Open Babel ## Environment Information Open Babel version: 3.1.0 Operating system and version: Mac OS 11.4 ## Expected Behavior I...

According to RMG subgroup (Feb 23, 2022) Hao-Wei's presentation, a few nitrogenated species seem to have wrong smiles. According to my investigation, this is not due to the `resonance` module...

### Bug Description Duplicate reactions can happen when one of the reactions is reversible and the other one is irreversible. However, currently, RMG won't mark them as `duplicate` on purpose...

Reimplement Clar Optimization with Scipy MILP

4

### Motivation or Problem Clar optimization was originally implemented with lpsolve55, potentially introducing difficulties in maintenance. This PR replaces lpsolve55 with `scipy.optimize.milp` with a hope to alleviate the burden in...

A comment was added after creating this issue: There was a relevant issue before. See #1027. ### 1. Bug Description The bug was identified by the witness of @jonwzheng and...

 As shown in the figure, the NASA polynomial coefficients in the math equation are inconsistent with the NASA polynomials in the formatted strings. This is prevalent for thermo results...

Update tracker from Google UA to GA4

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The RMG website used Google Universal Analytics to track and understand user behavior. The universal analytics stopped working on 2023/07/01. I just tried to migrate services to Google Analytics 4....

Incorrect behavior of kinetic entries

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### Bug Description Kinetics search on the RMG website can't calculate the reactions rates for some mechanisms, which look like this one:  While their reverse reactions rates can be...

Figures of Thermos and kinetics are usually provided when doing relevant searches. e.g., https://rmg.mit.edu/database/kinetics/reaction/reactant1=1%20C%20u0%20p0%20c0%20%7B2,S%7D%20%7B3,S%7D%20%7B4,S%7D%20%7B5,S%7D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0A4%20H%20u0%20p0%20c0%20%7B1,S%7D%0A5%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__reactant2=multiplicity%202%0A1%20O%20u1%20p2%20c0%20%7B2,S%7D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__product1=multiplicity%202%0A1%20C%20u1%20p0%20c0%20%7B2,S%7D%20%7B3,S%7D%20%7B4,S%7D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0A4%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__product2=1%20O%20u0%20p2%20c0%20%7B2,S%7D%20%7B3,S%7D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__res=True However, in the current settings (website branch, apache2, Django, ...), the generation of the figure is...

Enabling modeling 5=5 reactions

1

In rare cases, some models (e.g., from KAUST or NUIG) have 5 reactants/products. Since Chemkin/Cantera is able to deal with such cases, I think RMS should support it as well....