Auto3D

rush.auto3d.auto3d(smis, k=1, batchsize_atoms=1024, capacity=40, convergence_threshold=0.003, enumerate_isomer=True, enumerate_tautomer=False, max_confs=None, opt_steps=5000, patience=1000, threshold=0.3, run_spec=RunSpec(), run_opts=RunOpts(), collect=False)[source]

Runs Auto3D on a list of SMILES strings, returning either the TRC structure or an error string.

Parameters:

  • smis (list[str])

  • k (int)

  • batchsize_atoms (int)

  • capacity (int)

  • convergence_threshold (float)

  • enumerate_isomer (bool)

  • enumerate_tautomer (bool)

  • max_confs (int | None)

  • opt_steps (int)

  • patience (int)

  • threshold (float)

  • run_spec (RunSpec)

  • run_opts (RunOpts)