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Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design"

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Processed PDBBind dataset is unavailable through the provided link

Hi, I'm interested in replicating the experiment with the provided PDBBind dataset; however, the data is no longer available through the given link. I tried to use the 2020 dataset...

Barry0121 avatar Barry0121

Logits dont match dim(design_residues) when using --pocket_def_ligand

Hi Hannes, Thanks for this amazing tool, you built! **Problem:** I am using a .csv to run the inferences.py script. I want to jointly generate logits for the three design_residues...

Lukasra00 avatar Lukasra00

Inquiry about FLOWSITE Model Inference Outputs

Hi everyone, I’ve been testing the FlowSite model and noticed that the ligand structures in the inference_out files sometimes appear chemically unreasonable—atoms are misconnected or placed in chaotic positions. Has...

L-Dandan avatar L-Dandan

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verified publisher icon HannesStark

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Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design"

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