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Where can we get the original dataset of 12,000 polymers with their properties?
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Probably something not being delivered from bend. Check on local, rebuild.
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I hope this message finds you well. My name is Y.Minamida, and I am a researcher working at a chemical company in Japan. I came across your highly informative paper and subsequently found your GitHub …
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**Describe the bug**
To study the interaction between a polymer and an API, we want to parameterize polymers ranging from 50 to 600 monomer units. This to perform a molecular dynamics calculation wit…
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[`models.qa_metric.LocalPairwise`](https://python-modelcif.readthedocs.io/en/latest/qa_metric.html#modelcif.qa_metric.LocalPairwise) is defined on the per-residue level, but as @arogozhnikov explaine…
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This issue [has been discussed before](https://sourceforge.net/p/blueobelisk/mailman/blueobelisk-smiles/?viewmonth=201103), however somewhat inconclusively.
I would intuitively expect `C&1&1` meani…
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I have filed an issue https://github.com/timvdm/OpenSMILES/issues/8 requesting explanation of the polymers extension. Since OpenSMILES GitHub repository does not attract much attention, I would like t…
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How the model would behave and response to the blends/polymers for organic and inorganic materials?
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Play with the simulation hyperparameters in the [live demo](https://smoren.github.io/molecular-ts/) and copy links to interesting worlds here.
![image](https://github.com/Smoren/molecular-ts/assets…