dauparas / LigandMPNN

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Typo in README.md file and argparser help text for example of fixing/redesigning/parsing specific chains #25

Closed amelie-iska closed 6 months ago

amelie-iska commented 6 months ago

For example, in the following CLI command examples in README.md:

17 --chains_to_design Specify which chains (e.g. "ABC") need to be redesigned, other chains will be kept fixed. Outputs in seqs/backbones will still have atoms/sequences for the whole input PDB.

18 --parse_these_chains_only Parse and design only specified chains (e.g. "ABC"). Outputs will have only specified chains.

multiple chains should be comma separated, that is "A,B,C" instead of "ABC", as per the parsing code (see lines 272-273 in run.py for example):

if type(args.chains_to_design) == str:
            chains_to_design_list = args.chains_to_design.split(",")

Additionally, the help text for argparser flags (see lines 883-888 in run.py for example):

argparser.add_argument(
        "--parse_these_chains_only",
        type=str,
        default="",
        help="Provide chains letters for parsing backbones, 'ABCF'",
    )

should also have multiple chains separated by commas.

dauparas commented 6 months ago

Thank you for spotting this! Fixed now: https://github.com/dauparas/LigandMPNN/commit/84614f993220a5a1243c7c6b2360d886c62781f8