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forlilab / Meeko

Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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Create PDBQT file instead of string #80

Closed daoquangtung2411 closed 9 months ago

daoquangtung2411 commented 10 months ago

Hi Diogo,

Thank you for your application.

I have a question regarding ligand preparation. I'm currently use meeko 0.5.0 for ligand preparation for docking. And I wonder if I can write PDBQT file instead of PDBQT string (in PDBQTWriterLegacy)

Thank you in advanced!

diogomart commented 10 months ago

Not directly from PDBQTWriterLegacy, you have to use the standard Python functions to write the string to a file: https://docs.python.org/3/tutorial/inputoutput.html#reading-and-writing-files

daoquangtung2411 commented 9 months ago

Thank you very much for your instant support.