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YL-3: SMILES Errors in Existing Nodes #335

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Lyq322 opened this issue Oct 21, 2024 · 0 comments
Open

YL-3: SMILES Errors in Existing Nodes #335

Lyq322 opened this issue Oct 21, 2024 · 0 comments
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Lyq322 commented Oct 21, 2024

The following SMILES causes an error when using RDKit's MolFromSmiles function.

{
    'electrophilic_warheads_for_kinases': {'tert-butyl (Z)-2-ethylidenehydrazine-1-carboxylate': 'C/C=N/\\/NC(OC(C)(C)C)=O'}, 
    'common_r_group_replacements': {'1\ufeffH-imidazole': 'n1ccnc1', '2-methyl-1H-imidazole': 'n1ccnc1C', 'pyrrole': 'n1cccc1', '1H-1,2,4-triazole': 'n1cncn1'}, 
    'amino_acid_protecting_groups': {'tert-butyldimethylsilyl': 'CSi(C(C)(C)C)C', 'tert-butyldiphenylsilyl': 
'CC(Si(C1=CC=CC=C1)C2=CC=CC=C2)(C)C'}, 
    'interstellar_space': {'hydroxyoxomethylium': 'O#[C+]O', 'carbon monoxide': '[C-]#O', 'isocyanoacetylene': 'C#C[C-]#[NH+]', 'hydrogen chloride': 'HCl', 'hydrogen fluoride': 'HF', 'hydroxyl': 'OH', 'trihydrogen ion': '[H+]1[H][H]1'}, 
    'open_smiles': {'diamond': 'C&1&1&1&1', 'graphite': 'C&1&1&1', 'polystyrene': 'c1ccccc1C&1&1', 'pyridine-n-oxide': 'O=N1CCCCC1'}, 
    'lube': {'sodium saccharine': 'C1=CC=C2C(=C1)C(=O)NS2(=O)=O.[Na+', 'sodium hydroxide': 'NaO'}, 
    'salt': {'smoked salt': '[a].[Na+].[K+].[Mg+2].[Ca+2].[Cl-]'}
}```
@Lyq322 Lyq322 changed the title YL-3: Errors YL-3: SMILES Errors in Existing Nodes Oct 21, 2024
@Lyq322 Lyq322 added the bug Something isn't working label Oct 21, 2024
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