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Molecular closures are necessary for doing calculations of phase separating systems with thermal interactions. Without these closures, PRISM predicts the wrong critical temperature scaling with molecu…
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### Topic
General area which your question is related to.
- [ ] Arkane (formerly CanTherm)
### Question
I want to obtain the pressure-dependent rate coefficients of C2H2 + C5H5 = C7H7 through A…
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Hello,
Thank you for your nice job. I performed the MoLeR used your example successfully. When I used the sample parameter and the decoded with scaffolds, the sampled molecules are not like my s…
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3dmol already has most of the feature for making a molecular editor, I was thinking if we could extends its functionality and use it to develop molecular systems. For instance:
1. Nanopore
![Nano…
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Maybe, we can implement molecular similarity stuff, such like Tanimoto index
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Why does the models for diagnosis and molecular diagnosis differ so much? I'd consider a variant to be a measurement-value of a diagnosis attribute of a patient, similar to how I proposed the Diagnos…
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### Model Name
Predict bioactivity against Main Protease of SARS-CoV-2
### Model Description
MProPred predicts the efficacy of compounds against the main protease of SARS-CoV-2, which is a pr…
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Agregar algunos obserbables del trabajo "Low-Temperature Magnetocaloric Properties of V12 Polyoxovanadate Molecular Magnet: A Theoretical Study".
Agregar nuevos workflows o funciones que permitan fij…
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Dear authors,
Thanks for the brilliant work you have done. Our team is working on molecular modalities in this case we will highly appreciate it if the datasets used in your pipeline can be shared …