DecompDiff
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how to define given protein pockets for sampling molecules in command line
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?
python scripts/sample_diffusion_decomp.py configs/sampling_drift.yml \
--outdir $SAMPLE_OUT_DIR -i $DATA_ID --prior_mode {ref_prior, beta_prior}
and I tried to see the related parameters -h
usage: sample_diffusion_decomp.py [-h] [--ori_data_path ORI_DATA_PATH]
[--index_path INDEX_PATH]
[--beta_prior_path BETA_PRIOR_PATH]
[--natom_models_path NATOM_MODELS_PATH]
[--ckpt_path CKPT_PATH] [--outdir OUTDIR]
[-i DATA_ID] [--device DEVICE]
[--batch_size BATCH_SIZE]
[--prior_mode {subpocket,ref_prior,beta_prior}]
[--num_atoms_mode {prior,ref,ref_large}]
[--bp_num_atoms_mode {old,stat,v2}]
[--suffix SUFFIX]
[--recon_with_bond RECON_WITH_BOND]
config
I didnot find where I input the info of protein pocket. many thanks for your help!
Best, Sh-Y