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Hi,
when I use quickvina2 with the ligand ZINC000170910319 I receive the following:
$ qvina2 --config docking_conf_vina_1.txt
\###################################################################…
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Dear Xujun,
I wanted to express my gratitude for the significant contributions your team has made to the development of virtual screening algorithms. Congratulations on the achievements you have e…
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Hello,
I have been looking at working with the docked structures stored in the pdb files generated by TCRDock.
Playing around with the example files, e.g. T00000_B3501_MGSLEMVPM_0_0.pdb used as…
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### Data Owner Name
zinc15
### What is your role related to the dataset
Data Preparer
### Data Owner Country/Region
United States
### Data Owner Industry
Life Science / Healthcar…
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### Data Owner Name
zinc15
### What is your role related to the dataset
Data Preparer
### Data Owner Country/Region
United States
### Data Owner Industry
Life Science / Healthcare
### Website
…
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There should be a plot regarding molecular weights of the ligands and their associated energies
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- Colla…
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When running the following code;
os.chdir(self.workingDirectory_path)
prot = mda.Universe(PDB_ID + "_cleanV2_H.pdb", guess_bonds = True)
prot = plf.Molecule.from_mda(prot, NoImplicit=False)
pr…
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## Expected behavior ##
I am trying to convert a PDBQT file of a prepared protein to the PDB format using MDAnalysis. I expect that the conversion process will retain the correct atom types without…
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I am trying to plot ligand interaction network from docking results , I have used the code that have been provided in discussions section....My code looks like this:
!pip install rdkit
!pip install …