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The following is the error log printed when using more than 2 GPUs on a single node. I am not sure why it works with 2 GPUs, but there might just be a lucky race condition happening. The problem is th…
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Hi there, it is a great work of Bacmethy. I'd like to know if Bacmethy only supports Single Molecule Real-Time(SMRT)Sequencing data or it is compatible with Illuminasequencing data ?
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Trying to run a fluorine-containing molecule (HF) with wB97X-3c in Psi4 1.9.1 results in the following error:
```sh
psi4.driver.qcdb.exceptions.BasisSetNotFound: BasisSet::construct: Unable to fin…
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The pruning of edges in the tune_cys_bridge leaves the molecule as a single unconnected molecule instead of spliting the molecule into multiple connected ones.
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Our DFT function considers only a single molecule. We could compute DFT for a batch of molecules using `jax.vmap`.
**Problem:** This consumes more on-chip memory.
**Idea:** Take a molecule `a`…
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For molecules with saturated ring systems (e.g. sugars) it can be useful to implement sampling of initial ring conformations, dock them separately and choose best output. This looks critically importa…
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Like i have sentence:
'The first approach, single-molecule simulation, taken by the StochSim simulator, tracks individual molecules and their state (e.g., what other molecules they are bound to) so t…
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Explore the performance of a MolDQN if we start the episodes with a pre-built molecule rather than an empty graph:
- [x] Using a predefined list of molecules
- [ ] Using the best molecules from p…
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## [H5P Content Types](https://h5p.org/content-types-and-applications)
### Layout (10/52)
- [ ] [Accordion](https://h5p.org/accordion) -> `webwriter-slides`
- [ ] [Collage](https://h5p.org/collag…
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When duplicate molecules exist, downloading Boltzmann average descriptors results in the sum of both molecule's descriptors being downloaded as a single molecule.
For example, a search for triethyl…