-
If `interpolate_line` is used on a measurement that was loaded from a .zarr file, for example a `PolarMeasurements` as generated by the STEM quickstart guide, and the width parameter is set to some no…
-
Two observations suggesting that we need an uncertainty propagation option that's much faster than Monte Carlo:
- in the current PDA tutorial, the running of the ensemble analysis before and after PDA…
-
Hi @chenyangkang,
I'm revising (again) the results of the model and I realised that the initial spatial division is not fully random. If you check carefully the grids in the attached image or the g…
-
While writing the code as per the [User's Guide](https://isicle.readthedocs.io/en/latest/user_guide/NMR.html) for NMR Chemical Shift Calculation in CREST Conformational Ensembles , there is a runtime…
-
Currently, the repack function uses the SpinLabel.sample() method to sample new label conformations. This method always samples from the underlying rotamer library and not the current state of Rotamer…
-
Files from https://acs.figshare.com/articles/dataset/Small_Molecule_Solvation_Free_Energy_Enhanced_Conformational_Sampling_Using_Expanded_Ensemble_Molecular_Dynamics_Simulation/2615170 have some issue…
-
The paper mentions the following:
The following algorithms were used: Synthetic Minority Oversampling Technique (SMOTE) (over-sampling), RandomUnderSampling (under-sampling) and BalanceCascade (e…
-
In French..
- [x] attention imports circulaires
- [x] `import *` en dehors du `__init__.py` à proscrire
- [x] manque des listes de méthodes `__all__` dans les fichiers
- [x] naming des fichiers …
-
Hi,
I run crest 3.0.2 for sampling TS conformers by using command
`crest 1ts.xyz --v4 --gfn2 --T 24 --ewin 3.0 --rthr 1.0 --ethr 0.2 --alpb CH2Cl2 --uhf 0 --chrg 0 --cinp 1ts.inp`.
I got error i…
-
Using wfdb as a python package to read the waveforms, data preprocess is required.
Following steps should be taken:
- Noise cleaning: removing data spikes that reach zero, and search how to approach…