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Description 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
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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?
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] configI didnot find where I input the info of protein pocket. many thanks for your help!
Best,
Sh-Y