I found a hidden problem #6

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opened 2025-10-14 17:07:12 -06:00 by navan · 0 comments

navan commented

2025-10-14 17:07:12 -06:00

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Originally created by @xiaoqiangsheng2016 on 5/31/2024

molstar.py line 52:
reactant_list = list(set(reactants[j].split('.')))

reactant_list is unorder and random list, for example: list(set([A, B])) , maybe get the result: [A, B] or [B, A], is random

if use reactant_list to calc st_score:
6afc720d29/utils.py (L421)

the [A, B] and [B, A] get diffrent score.

so, if you want to remove the same reactants, i give a simply code:
reactant_list = []
[reactant_list.append(x) for x in reactants[j].split('.') if x not in reactant_list]

*Originally created by @xiaoqiangsheng2016 on 5/31/2024* molstar.py line 52: reactant_list = list(set(reactants[j].split('.'))) reactant_list is unorder and random list, for example: list(set([A, B])) , maybe get the result: [A, B] or [B, A], is random if use reactant_list to calc st_score: https://github.com/clinfo/ReTReK/blob/6afc720d29a50d13abe0d9806acc4c4f3d69b81c/utils.py#L421 the [A, B] and [B, A] get diffrent score. so, if you want to remove the same reactants, i give a simply code: reactant_list = [] [reactant_list.append(x) for x in reactants[j].split('.') if x not in reactant_list]