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Scoring function : vina
Rigid receptor: liep.pdbqt
Ligand: ligand.pdbqt
Grid center: X 15.19 Y 53.903 Z 16.917
Grid size : X 20 Y 20 Z 20
Grid space : 0.375
Exhaustiveness: 32
CPU: 0
Verbosit…
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Here I have described the current strategy regarding the retained diamine cores from the de-novo generated compounds since deprioritising the N-oxide series from which these cores originated.
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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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I encountered difficulties while learning **docking with zinc metalloproteins** when using autogrid4 to generate protein_tz.glg from protein_tz.gpf. The error message is shown below, and the version …
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hello Dr Pavel,
I chanced across your repo and found it useful to parse docked pdbqt files back to RDKit mol for further analysis. However, sometimes the `pdbqt2mol()` function fails as RDKit is not …
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Dear [Glinttsd](https://github.com/Glinttsd)
I faced with this "Err-6:CL_OUT_OF_HOST_MEMORY" issue on your test system and any of mine.
Info:
Ubuntu 20.04, boost_1_80
NVIDIA-SMI 510.60.02 …
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A group has shown interest in participating in the competition as they have a lot of experience in generative models for molecules _however_ they have no experience with any physical simulations (e.g.…
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Dear Authors,
I am deveping a model that uses your dataset with docking energies. We realized that the docking energy from the AutoDock Vina can have quite a significant fluctuation depending on th…
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How to use vina for small molecule and small molecule docking
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However,if an attempt is made to open the dlg file via analysis,the following error message appears.Consequently,"Fatal Error:insufficient grid point" is displayed when the dlg file is opened using TX…