add an option to handle the number of output poses#6
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aggelos-michael-papadopoulos wants to merge 1 commit intoGraylab:mainfrom
Open
add an option to handle the number of output poses#6aggelos-michael-papadopoulos wants to merge 1 commit intoGraylab:mainfrom
aggelos-michael-papadopoulos wants to merge 1 commit intoGraylab:mainfrom
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Update: Flexible Docking with Multiple Output Poses
Summary
Added the
inference_multiple_posesfunction insideinference_base.py, allowing users to specify the number of desired docking poses directly from the command line.🛠️ Usage
Users can now generate multiple docking poses by running:
Each docking pose is saved as a separate PDB file inside the output_poses/ directory.
A structured list of energy scores and file paths is also returned for downstream analysis.