-
So my one beef with the current scripts is how the meaning of various flags _changes_ as you move from left to right. I know we're short on characters, but I bet a lot of people are troubled by the f…
-
![rmsd aligned](https://user-images.githubusercontent.com/28123434/27161954-9dbcc892-514c-11e7-9fc1-198bb117596d.PNG)
-
Currently, if any molecules shift from one side of the box to the other during minimization, then the RMSD becomes incorrectly large, as the proper minimum image convention is not used.
We need to …
-
Hey guys,
so scikit-learn has a precompute option for the metric that allows users to pass their own precomputed distance matrix over to the neighbour search object. This already works with pydiffm…
-
Hi,
I am encountering an error when using your tool to with structures produced by ColabFold.
Example command used:
```
perl protocol_QSproteome_single_uniprot.pl \
--pdb OG0002542.represe…
-
Hello,
I successfully compiled Vina-GPU 2.1 on my Linux server and ran the docking for the test case receptor and ligand, but when I ran it for my interested receptor (2b6g_Protein_Model_1H.pdbqt) …
-
Dear Sir,
again, many thank for your work.
when I checked an example [notebook](https://github.com/HBioquant/DiffBindFR/blob/main/notebooks/AF2_model_docking.ipynb)
execution of cell 5 gave me …
-
Just wondering what the algorithm is behind the RMSD calculation.
-
In the `develop` python3-adapted branch, I am a bit puzzled with the logics behind this [line](https://github.com/deGrootLab/pmx/blob/e6d62580df7374c24e3056db5142517b8475daba/src/pmx/ligand_alchemy.py…
-
Issue describes the primary operational short-medium range forecast use cases for Northwest European Shelf Models and key variables which should maintain or improve performance under the CO10 configur…