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Will we have a function to return the training result(mse/RMSD) back to Python soon or later?
Also, will Distributed Learning documentation be available too?
Thanks in advanced
cplog updated
5 years ago
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Take a look at example 7 here:
https://www.programcreek.com/python/example/110781/rdkit.Chem.AllChem.EmbedMolecule
Possibly an improvement to the SmilesWidget in aiidalab-widget-base.
But need a …
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- [x] what version of Makie are you running? (`]st -m Makie`) [ee78f7c6] Makie v0.21.9
- [x] What platform + GPU are you on? Arch Linux, laptop
I was trying to make a heatmap into a 3d surface. Fr…
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A mode for using crystal rotations from adjacent images as initial estimates (instead of hardcoded orientation matrices being used). This is similar to Precognition's `progressive` mode. Would imply a…
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@milot-mirdita @martin-steinegger
Hi, thank you for developing such an amazing tool. I had some problems using foldseek.
1、I often cluster protein structure datasets using the following command…
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Dear All,
I am trying to employ the SPH methodology aimed at obtaining realistic force constants for a TS structure that has been optimised on a decent DFT level before. Specifically, the TS struct…
acd81 updated
2 years ago
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There are a lot of options for Kinetics and ThermoJob (optimize, conformer rmsd/energy cutoff, single_point, arkane,etc.). We could make this better by creating input files, similar to how Arkane wor…
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cluster.py, if you pass a path with a weird file extension for --center-features, doesn't warn you. For example, if you're doing rmsd clustering, and you give `xxx.npy`, it will save that, even if it'…
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While I was comparing different force convergence, I realized that even for the same DFT & Machine-learning potential evaluated data, there could be difference force error depending on how force error…
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It may be sometimes useful to compare a predicted ligand position to multiple references. I added this issue to check if it's possible to include multiple rmsd checks in the output file without breaki…