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### Bug Description
`update_charge` from `rmgpy/molecule/molecule.py` does not recognize cutting labels when more than 1 processes are used for reaction generation with `react` from `rmgpy/rmg/react.…
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LBLRTM supports multiple atmospheric profile inputs, as shown in the following figure:
![image](https://github.com/AER-RC/LBLRTM/assets/25655034/362631a6-f4b7-4c0c-aa88-d698294b8ee2)
If I have some …
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Working with the latest build of IMD (I think), sometimes I cannot interact with the simulation. This seems to occur randomly, and I can interact again with the simulation by closing & reopening the s…
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- I am an ELNer / developer / system/ELN admin
# Description
Please provide a description of:
1. In Addition to Barcode, QR Code and Sample-ID, it would be great to also have an image of the the …
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This is post regarding linking molecules using Difflinker and RDkit
https://practicalcheminformatics.blogspot.com/2024/05/generative-molecular-design-isnt-as.html
https://github.com/PatWalters/pra…
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**Bug description**
Some tests that pass in Pharo 11 don't pass in Pharo 12.
**To Reproduce**
Steps to reproduce the behavior:
1. Load Molecule (`dev-incubator` branch)
```smalltalk
Metacell…
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including backup and restore scenario
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I tried using this code to generate the potential energy curve for the CF molecule and I got this error message: …
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Using project here
https://github.com/esqLABS/bug-reports/blob/simplify-model/
selecitng everything
![image](https://github.com/Open-Systems-Pharmacology/MoBi/assets/1041237/a78790fe-e692-46be-89…
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Dear Community,
We are in the process of implementing two roles from your collection:
_ sap_general_preconfigure
_ sap_hana_preconfigure
They are working as expected however we are running int…