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**MYOS432** analysed by NMR and LCMS on March 2024 when students and teachers visited UCL School of Pharmacy.
![MYOS432](https://github.com/OpenSourceMycetoma/Series-2-Aminothiazoles/assets/146206920…
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when i run below line in jupyter notebook
run ./scripts/molecular_mechanics/mm.py ./geom/prm/co.prm
i get the following errors
ValueError Traceback (most recent cal…
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Dear EMMO developers,
a while ago there existed a "Chemistry" branch (which I do not find anymore).
Since v1.0.0.-beta5 made some good progress in consistency of the overall modelling I am wonder…
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This codebase works well for me and I'm able to replicate the current results. Having worked a good bit with other latent spaces, I'm curious to find out what other operations the latent space of this…
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#### Issue description
Trying to use `qml.qchem.molecular_hamiltonian` inside of a callback and it's not working.
* *Expected behavior:* I expect that generating a `Hamiltonian` in a callback sh…
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This issue contains the lists of small molecules developed by Konstantin at UNC using generative modelling, along with PowerPoint slides of the methods used to generate the list. By trying several dif…
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**Describe the solution you'd like**
need to show the energy of a molecule from optimization. I use this in teaching undergraduate chemistry students organic molecule energy minimization. Used to c…
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## *Hosting Request*
Use this to request the hosting of an already registered lab or experiment. If the lab or experiment is not registered, please do that by raising a registration request.
- **H…
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"Despite what you may have learned in chemistry class, any pair of atoms will stick to each other to form a diatomic molecule. Given this fact, how many species of diatomic molecules are there?"
I…
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(I thought we had an issue for this already, but I don't see one.)
There are two types of assistance we want to provide for dealing with chemistry of input molecules:
1) Sanity checks that the che…