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hi, previously I can run the vsflow well after preparing the 3D shape database. the command line I used for shape screening: `!python ../vsflow shape -smi {query_smi} -d ../data/lib_53188_3d.vsdb -o...

hi, Arn, thanks for your update on the repo. but when I try to run generate_ligands.py, I get the following error: ```bash File "d:\Cheminfo_Workshop\4_Fragment_Scaffold_Evolution\DiffSBDD-main\utils.py", line 69, in write_xyz_file with open(filename,...

Thanks so much for providing such interesting thoughts. I am trying to run the following code to import the trained model. The model is downloaded from the following address: ```bash...

hi, @gcorso thank your gus to provide the latest new version. I'm trying to compare the differences in the docking results between this new version and the past version. The...

hi, thanks for your higly interesting work. could you please provide some instruction how to define given protein pockets for sampling molecules in command line? ```bash python scripts/sample_diffusion_decomp.py configs/sampling_drift.yml \...

hi, guanjq, thanks for your good works of new diffusion models. while I try to run the command line, ```bash python scripts/sample_for_pocket.py configs/sampling.yml --pdb_path examples/1h36_A_rec_1h36_r88_lig_tt_docked_0_pocket10.pdb ``` the error occured, as...

how to generate the molecules on my own protein pockets

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hi, Zaixi, Thanks for providing such interesting work! Can you please give a instructions to generate compounds using the scripts in the repo to run inside the pockets that target...