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MolAICal / molaical.github.io

MolAICal: https://molaical.github.io
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Denovo results of not being docked #5

Open Jooyun1983 opened 2 years ago

Jooyun1983 commented 2 years ago

It is totally awesome and grateful to share these useful algorithms in MolAICal. I carried out the molecular generation (-denovo grow) using your example in the 000-quickStart, but these results, generated ligands are not docked to the target protein. I set up vina in the same folder and wrote target information such as centerPoints, boxLengthXYZ, and receptorPDB in the input file, InputParFile.dat. What's the problem?

MolAICal commented 2 years ago

Docking requires certain steps. Please try this tutorial: https://molaical.github.io/MolDocking.html

Thanks, Qifeng