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This might be true for a few different examples, but if I try:
```
asap-docking cross-docking --ligands input/lig_0.smi --pdb-file input/NP_722463.1_lig_0.pdb --target ZIKV-NS2B-NS3pro --cache-dir p…
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A video tutorial on this process can be found here: https://www.youtube.com/watch?v=ZnXBa9RdliU
![Untitled video (2)](https://github.com/TomkUCL/SARS-CoV-2-Helicase-nsp13-Public-Antivirals-Virtual-…
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Hi PaddleHelix,
During reproducing, I found out the json files related to **posebuster** dataset are actually the same as pdbbind, is that right?
Besides, I was also wondering how to using **the s…
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I have successfully executed the pipeline and I obteined the top1 of MetalProGNet but I would like to clarify some details.
I want to obtain all ranked poses, not just the top one, for each ligand…
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Hallo all,
Let's say that I have a protein to which I would like to dock multiple different proteins but always in a 1:1 ratio.
there is a way to provide a list in the fasta file so that the first…
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Hello!
I have a query concerning a specific aspect of protein-ligand systems. In cases where both the protein and ligand are identical, but the final conformation varies due to sampling of the protei…
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## Environment Information
Open Babel version: 3.1.0
Operating system and version: windows 11 running ubuntu in WSL running Anaconda3
## Expected Behavior
I am running the script prepareCova…
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Hi,
I was wondering if I could use AutoDock Vina scoring functions to evaluate protein-peptide complexes.
I used Python-based scripts from the AutoDock Vina website just for scoring the complexes.…
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From the log file:
```
2023-12-13 12:31:55,112 | root | INFO | cross_docking.py | cross_docking_workflow | Loaded 1 query ligands
2023-12-13 12:31:55,115 | root | INFO | cross_docking.py | cross_do…
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Scripts:
```bash
Unidock --receptor 1ipb_protein_only.pdbqt \
--ligand_index ligands.idx \
--reference ligands/M7G.sdf \
--scoring vina \
--center_x 10.671 \
…