Fragalysis

To use these functions import them like this

from hippo.fragalysis import download_target
exception hippo.fragalysis.UnsupportedFragalysisLongcodeError[source]
hippo.fragalysis.download_target(target_name: str, target_access_string: str, *, destination: str | Path = '.', stack: str = 'production', unzip: bool = True, overwrite: bool = False) → Path[source]

Download a target from Fragalysis

Parameters:

  • target_name – Name of the target

  • destination – where to put the file(s)

  • stack – Choose the Fragalysis stack from [‘production’, ‘staging’]. Defaults to ‘production’

  • unzip – Unzip the download

  • overwrite – Overwrite existing downloads

Returns:

a pathlib.Path object to the .zip archive or unpacked directory

hippo.fragalysis.generate_header(pose, method, ref_url, submitter_name, submitter_email, submitter_institution, generation_date: str | None = None, extras=None, metadata: bool = True) → Chem.Mol[source]

Generate a header molecule for Fragalysis RHS upload

hippo.fragalysis.parse_observation_longcode(longcode: str) → dict[str][source]

Parse a Fragalysis longcode and try to extract the following information:

  • Target name (target)

  • Crystal/dataset code (crystal)

  • Chain letter (chain)

  • Residue number (residue_number)

  • Version number (version)

Returns:

dictionary of the above keys in parentheses