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Thanks for your work on roshambo! Has anyone managed to get roshambo working in a docker image? Here is my attempt:
Dockerfile:
```
FROM mambaorg/micromamba:1.5.9 as micromamba
FROM nvidia/cud…
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I generated conformers for a high complexity ~120 amino acid protein varying the backbone energy cutoff `-etbb` value (shown in the figure legend) and kept the sidechain energy cutoff constant at `-et…
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**Is your feature request related to a problem? Please describe.**
Currently `RDKitToolkitWrapper._elf_compute_electrostatic_energy` computes the energy for one conformer at a time. Perhaps it wo…
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Ester group -CO-O- exists in two conformations CIS and TRANS. However Avogadro only finds the TRANS conformation.
The simplest exaple is Methyl Acetate (CH3-CO-O-CH3). In this molecule, only the cent…
cryos updated
8 years ago
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**Describe the bug**
The `EmbedMultipleConfs` function gives different results between Mac and Linux (ubuntu 20.04), for the same seed and parameters.
**To Reproduce**
Run this snippets on a Mac …
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# ETKDG and distance constraints | RDKit blog
Biasing the conformational search
[https://greglandrum.github.io/rdkit-blog/conformers/exploration/2021/02/22/etkdg-and-distance-constraints.html](https…
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**Description**
`Interchange.parse_raw()` yields a `KeyError: 'name'` when passing a JSON generated from an Interchange object that was created from an OpenMM System & Topology (via `Interchange.fr…
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Currently ETKDG only takes `random_seed` as an argument. Would be better if it could also take additional arguments for generating conformers.
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# Optimizing conformer generation parameters | RDKit blog
Improving the speed of the RDKit’s conformer generator
[https://greglandrum.github.io/rdkit-blog/3d/conformers/optimization/2022/09/29/optim…
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**Tool:**
http://172.26.0.2/cb (local DevEnv)
**Bug Description:**
When the project.zip archive is uncompressed, there are no symbolic links. This means two things: 1. It isn't possible to te…