fragalysis.requests.fragmenstein

Module Contents

Functions

fragmenstein_place	Pass a list of dictionaries with placement tasks:
fragmenstein_combine	Run Fragmenstein combine on provided observation names, or subset pairs/triples if multi is selected.

API

fragalysis.requests.fragmenstein.fragmenstein_place(placements: list[dict], target_name: str, tas: str, stack: str = 'production', token: str | None = None, num_repeats: int = 1)

Pass a list of dictionaries with placement tasks:

[{

“smiles”: …, “inspirations”: [“A0310a”, “A0226a”], “protein”: “A0310a”,

}]

fragalysis.requests.fragmenstein.fragmenstein_combine(observations: list[str], protein: str, target_name: str, tas: str, stack: str = 'production', token: str | None = None, num_repeats: int = 1, multi: bool = True, min_combine: int = 2, max_combine: int = 3, max_distance: float = 1.5)

Run Fragmenstein combine on provided observation names, or subset pairs/triples if multi is selected.