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Firstly, thank you for this codebase; it is greatly accelerating our research.
I am trying to add a sidechain loss to certain residues in partial hallucination, but I am getting an error deep with…
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| | Code |Paper |
| ------------- | ------------- |------------- |
| Input | PDBBind ground truth coord after rotation and translation |RDKit conformer |
| kabsch_rmsd_loss | SVD | 3.2.2clo…
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Fig. 4 in the paper shows RMSE labeled in Hz:
https://github.com/ClaireYLin/regularized-field-map-estimation/blob/1e60f83feb7baafd5d767e777f8fd68033488ea3/examples/example_simu_fieldmap.m#L126
but t…
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### Week 1 - Get to know the community
- [X] Join the communication channels
- [X] Open a GitHub issue (this one!)
- [x] Install the Ersilia Model Hub and test the simplest model
- [x] Write a m…
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A user posted some issues with the Gromacs parser for a pair of umbrella sampling simulations. It is unclear what the issue is upon first glance (probably there are several issues). Will debug here...
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File: https://github.com/pymc-devs/pymc-examples/blob/main/examples/generalized_linear_models/GLM-hierarchical.ipynb
Reviewers: @twiecki
> The sections below may still be pending. If so, the issu…
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HI,this is a great work. When I run inference, error exists:
```radius protein: mean 36.238677978515625, std 0.0, max 36.238677978515625
radius molecule: mean 7.5976667404174805, std 0.0, max 7.5976…
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**Description**
I'm trying to create a fresh conda env and run bespokenfit
The env is created with the command
`mamba create -n bespokefit -c conda-forge -c openeye openff-bespokefit openeye-t…
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**Describe the bug**
```py
>>> from tdc.chem_utils import *
Traceback (most recent call last):
File "", line 1, in
File "/Users/jab/miniconda3/envs/gt4sd/lib/python3.8/site-packages/tdc/chem…