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Is there a mechanism to handle clicks on nodes and edges of a network displayed in a Jupyter notebook?
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After running the following code:
```
smiles = 'N#Cc1c(cc(NC2CCCCC2)n2c1nc1ccccc21)-c1ccccc1'
m = Chem.MolFromSmiles(smiles)
Chem.EmbedMolecule(m)
```
If you `Draw.MolToFile(m, 'test.png')`, the ou…
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always min. 6 tensors as input
1st: 6 tensors -> metal category
2nd: 6 tensors -> E-ligand
3rd: 6 tensots -> metal, E-ligand category
4th: 6 tensors, metal, E-ligand, 5 ligands -> 6th ligand
g…
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Here's a sample script I run Ringtail with:
```
from ringtail import RingtailCore
import sys, random, glob
# lazy overwrite protect in testing
i = random.getrandbits(16)
# Instantiating Ring…
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Hello,
I have done docking between a ligand and a receptor using AutoDock vina. In the final output (_out.pdbqt), I realized there is an atom G (which does not exist in the original ligand file. In t…
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Here we will accept molecule design suggestions from the public (provided a score below -5.2 kcal/mol) to see if any improved Vina binding scores can be found at the C-terminus-B pocket.
A three-p…
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Wasn't there a plan to obsolete these MF terms ? (they are basically terms describing subunit composition defned as molecular functions)
GO:0042803 protein homodimerization activity
GO:0046982 pr…
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The `sire.morph.create_from_pertfile` function assumes that the `intrascale` matrix is the same at lambda = 0 and lambda = 1 and simpy uses the lambda = 0 value for both end states. This leads to issu…
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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/ZheFrench/BulkSignalR
Confirm the following by ed…
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Hi,
I'm trying to run an MD simulation with several small molecules bound to the protein. I keep getting the following error even I have already registered the forcefield generator for correspondin…