Boltz

class rush.boltz.LigandSequence(id: list[str], smiles: str)[source]

Bases: object

Parameters:

  • id (list[str])

  • smiles (str)

id: list[str]
smiles: str
class rush.boltz.Modification(position: int, ccd: str)[source]

Bases: object

Parameters:

  • position (int)

  • ccd (str)

ccd: str
position: int
class rush.boltz.ProteinSequence(id: list[str], sequence: str, msa: dict[str, str] | pathlib._local.Path | str, modifications: list[Modification] | None = None, cyclic: bool | None = None)[source]

Bases: object

Parameters:

  • id (list[str])

  • sequence (str)

  • msa (dict[str, str] | Path | str)

  • modifications (list[Modification] | None)

  • cyclic (bool | None)

cyclic: bool | None = None
id: list[str]
modifications: list[Modification] | None = None
msa: dict[str, str] | Path | str
sequence: str
rush.boltz.boltz(sequences, recycling_steps=None, sampling_steps=None, diffusion_samples=None, step_scale=None, affinity_binder_chain_id=None, affinity_mw_correction=None, sampling_steps_affinity=None, diffusion_samples_affinity=None, max_msa_seqs=None, subsample_msa=None, num_subsampled_msa=None, use_potentials=None, seed=None, template_path=None, template_threshold_angstroms=None, template_chain_mapping=None, run_spec=RunSpec(gpus=1), run_opts=RunOpts(), collect=False)[source]
Parameters:

  • sequences (list[ProteinSequence | LigandSequence])

  • recycling_steps (int | None)

  • sampling_steps (int | None)

  • diffusion_samples (int | None)

  • step_scale (float | None)

  • affinity_binder_chain_id (str | None)

  • affinity_mw_correction (bool | None)

  • sampling_steps_affinity (int | None)

  • diffusion_samples_affinity (bool | None)

  • max_msa_seqs (int | None)

  • subsample_msa (bool | None)

  • num_subsampled_msa (int | None)

  • use_potentials (bool | None)

  • seed (int | None)

  • template_path (Path | str | None)

  • template_threshold_angstroms (float | None)

  • template_chain_mapping (dict[str, str] | None)

  • run_spec (RunSpec)

  • run_opts (RunOpts)