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Some of the more realistic use cases in the CESMIX universe are systems with multiple atom types (i.e., HfO2, HfB, Hydrogen/Palladium cluster). In such systems there are often 2 modeling choices that …
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## Environment Information
Open Babel version: 3.1.1
Operating system and version: MacOS Ventura 13.6
## Expected Behavior
As per `obabel -Hcml`
"In the absence of hydrogenCount and any exp…
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Thanks in advance for any advice with the following issue --
I am trying to install Hydrogen from the command line (terminal) on my Mac, using: `apm install hydrogen`
However I receive the foll…
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I run Windows 10. If it is important, I have the Linux subsystem (Canonical bash) installed.
I configured everything as described. I can run scala notebooks in jupyter. Atom/Hydrogen recognizes the…
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Hi there, thanks for sharing this code and also the code for shape-it, it is really great to see people supporting the open-source community! I have been meaning to try to learn/use rdkit in c++ for a…
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The atoms to voxel model is largely unproven, and we likely need some work to make it more physical. A nonexhaustive list of things to consider:
- [x] We need to resolve the prefactors mention in …
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Thank you for this great tool, it's something that has been on my wishlist for a long time.
Running the pairwise interaction script with just the `--help` argument throws a missing file exception:
…
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**Steps to Reproduce**
1. Load from file using New Project way: [CISTransExamples.zip](https://github.com/epam/Indigo/files/14691276/CISTransExamples.zip)
2. Press Add/Remove explicit hydrogens butt…
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ideally we can generate example yaml files for the CLI from the CLI, that can then be customised then used
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### Description
I have put my remote kernelgateway configurations in the setting like the following:
{"name": "my_server", "options": {"baseUrl": "http://ip:port", "token": "my_token"}}
b…