dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program
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[Feature Request] Native Support for PDB Format Proteins as Receptor Input #75

Open zhengh96 opened 7 months ago

zhengh96 commented 7 months ago

[Feature Request] To enhance user experience and facilitate Uni-Dock's handling of PDB format proteins, I would like Uni-Dock to natively support PDB format proteins as receptor input. Currently, users need to convert PDB format proteins to pdbqt format to use Uni-Dock, which requires additional steps.

[Possible Solution] I would like Uni-Dock to internally handle PDB format protein files, providing an option for users to directly use PDB format proteins as receptor input. Uni-Dock can automatically add the necessary information, such as atom types, charges, and adjustable bonds in the background.