8000 improper parameters · Issue #23 · forlilab/molscrub · GitHub
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improper parameters #23

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wangjiawen2013 opened this issue May 17, 2025 · 0 comments
Closed

improper parameters #23

wangjiawen2013 opened this issue May 17, 2025 · 0 comments

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@wangjiawen2013
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Hi,
This is a chunk of code from scripts/scrub.py:

scrub = Scrub(
    ph_low,
    ph_high,
    pka_fname=None,
    tauto_fname=None,
    skip_acidbase=args.skip_acidbase,
    skip_tautomers=args.skip_tautomers,
    skip_ringfix=args.skip_ringfix,
    skip_gen3d=args.skip_gen3d,
    template=template_mol,
    template_smarts=template_smarts,
    do_gen2d=do_gen2d,
    max_ff_iter=args.max_ff_iter,
    numconfs = nconfs,
    etkdg_rng_seed=args.etkdg_rng_seed,
    ff=args.ff,
    use_energy=args.ring_minimize,
    energy_threshold=args.energy_threshold,
    debug=args.debug
)

But there are not use_energy, energy_threshold and debug in Scrub's __init__, so an error occurred:

Traceback (most recent call last):
  File "D:\works\projects\mulitple_ligands_docking\scrub.py", line 353, in <module>
    scrub = Scrub(
            ^^^^^^
TypeError: Scrub.__init__() got an unexpected keyword argument 'use_energy'
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