bjing2016 / alphaflow

AlphaFold Meets Flow Matching for Generating Protein Ensembles
MIT License
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Command options' help messages in predict.py missing #16

Open eunos-1128 opened 8 months ago

eunos-1128 commented 8 months ago

Hi,

Thank you for your impressive work.

There are no help messages for prediction options.

parser.add_argument('--input_csv', type=str, default='splits/transporters_only.csv')
parser.add_argument('--templates_dir', type=str, default='./data')
parser.add_argument('--msa_dir', type=str, default='./alignment_dir')
parser.add_argument('--mode', choices=['alphafold', 'esmfold'], default='alphafold')
parser.add_argument('--samples', type=int, default=10)
parser.add_argument('--steps', type=int, default=10)
parser.add_argument('--outpdb', type=str, default='./outpdb/default')
parser.add_argument('--weights', type=str, default=None)
parser.add_argument('--ckpt', type=str, default=None)
parser.add_argument('--original_weights', action='store_true')
parser.add_argument('--pdb_id', nargs='*', default=[])
parser.add_argument('--subsample', type=int, default=None)
parser.add_argument('--resample', action='store_true')
parser.add_argument('--tmax', type=float, default=1.0)
parser.add_argument('--templates', action='store_true')
parser.add_argument('--no_diffusion', action='store_true', default=False)
parser.add_argument('--self_cond', action='store_true', default=False)
parser.add_argument('--noisy_first', action='store_true', default=False)
parser.add_argument('--runtime_json', type=str, default=None)
parser.add_argument('--no_overwrite', action='store_true', default=False)

Could you add these messages or describe for what each option is in README?

I could figure out some of them after reading the paper and README but some are still not clear so much.

eunos-1128 commented 8 months ago

I could understand all of options after reading source code.

However, I think additional messages or descriptions in README help for many people understand how to use alphaflow.