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Dear
I am trying to do allelic analysis Hic data getting same error G2 is mapping reads are zero and iced normalisation step getting error. I used bellow command to run analysis. non allelic analysi…
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For example "within( 3, 12:A )" to select all atoms with 3 angstrom of residue number 12 in chain A. Depends on fast distance calculations (#76).
arose updated
5 years ago
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I am calculating binding free energy of Protein ligand complex, 41 lambdas. i got this error.
Traceback (most recent call last):
File "/share/anaconda2/bin/alchemical_analysis.py", line 4, in
*…
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The recent [brilliant results](https://github.com/OpenSourceMalaria/Series3/issues/14#issuecomment-605044400) have identified OSM-S-106 as a potent inhibitor of PfηCA (Ki of 2.2 nM ) with useful selec…
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We will initially proceed with our initial decision to split 'Predicted' from 'Experimental' Functional impact annotations - and model these as separate VA types. Our rationale was that:
- they have …
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```python
>>> import os, pybel
>>> local_covid_indra_nodelink = 'covid19-indra-grounded.latest.bel.nodelink.new.json'
>>> emmaa_covid_graph = pybe.from_emmaa('covid19')
>>> emmaa_covid_graph.summ…
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As discussed in https://github.com/MDAnalysis/UserGuide/issues/105#issuecomment-695820315, an MD simulation of a protein-ligand complex would be useful for MDA tutorials etc...
I probably have quit…
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Hi,
With some molecules I get (Unimol Docking V2):
/media/christian/VS1/VS/Results_Unimol/MC4R_protein/Poses/Sublibrary_05/CHEMBL-3740791-1.sdf-Cc1ccnc(N(CCC(=O)[O-])C(=O)c2ccc3c(c2)nc(CNc2ccc(C…
CLG68 updated
1 month ago
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I run the alphafold in different version（one is v2.2.4, another is earlier ）and get different results using the model_preset of multimer. As shown in the picture:
![image](https://user-images.gi…
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We are starting to pull data that about 'molecular phenotypes' which inhere in molecular entities, activities, or processes. These include things like variants causing altered altered expression, act…