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connorcoley / rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling
MIT License
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The program is stuck and no error is reported when I extract template. #38

Open milktea-lab opened 1 year ago

milktea-lab commented 1 year ago

When i extract template from the following reactants and products, Rdchiral is stuck ,does not terminateand and does not report any error:

'reactants': 'CC(C)(C)C(=O)[O:1][C@@H:2]1C@H:3OC(=O)C(C)(C)C)COC(=O)C(C)(C)C)[c:8]1[cH:9][cH:10]c:11[C@H:13]1[O:14]C@@H:15[O:20]C(=O)C(C)(C)C)[O:21]C:22C(C)(C)C)[CH2:24][O:25]C(=O)C(C)(C)C', 'products': '[OH:23][CH2:22][C@H:26]1[O:27]C@@H:5[OH:7])[c:9]1[cH:8][s:12]c:11[C@H:13]1[O:14]C@@H:15[OH:21])[CH2:24][OH:25]'

'reactants': 'CC(C)CC@HNC(=O)C@HNC:1[CH2:3][NH:4]C:5[O:7]C:8([CH3:10])[CH3:11])C(=O)NC@@HC(=O)N1CCC[C@H]1C(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)NC@@H(C)C)C)C(=O)NC@HC(=O)NC@@HC(=O)NC@@H(C)C)C)C(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)N1CCC[C@H]1C(=O)NC@@H(C)C)C)C(=O)O)C(C)C', 'products': '[CH3:9]C:8([CH3:11])[O:7]C:5[NH:4][CH2:3]C:1O'

'reactants': 'CC(C)(C)C(=O)[O:1][C@@H:2]1C@H:3OC(=O)C(C)(C)C)COC(=O)C(C)(C)C)[c:8]1[cH:9][cH:10]c:11[C@H:13]1[O:14]C@@H:15[O:20]C(=O)C(C)(C)C)[O:21]C:22C(C)(C)C)[CH2:24][O:25]C(=O)C(C)(C)C.[CH3:26][O:27][Na]', 'products': '[OH:23][CH2:22][C@H:26]1[O:27]C@@H:5[OH:7])[c:9]1[cH:8][s:12]c:11[C@H:13]1[O:14]C@@H:15[OH:21])[CH2:24][OH:25]'

'CC(C)(C)C(=O)[O:1][C@@H:2]1C@H:3OC(=O)C(C)(C)C)COC(=O)C(C)(C)C)[c:8]1[cH:9][cH:10]c:11[C@H:13]1[O:14]C@@H:15[O:20]C(=O)C(C)(C)C)[O:21]C:22C(C)(C)C)[CH2:24][O:25]C(=O)C(C)(C)C.[CH3:26][O:27][Na]', 'products': '[OH:23][CH2:22][C@H:26]1[O:27]C@@H:5[OH:7])[c:9]1[cH:8][s:12]c:11[C@H:13]1[O:14]C@@H:15[OH:21])[CH2:24][OH:25]'

liugangcode commented 1 month ago

Same problem here. Have you solved it?