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Aromatic atom list is not recognized in SMARTS query #1332
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urszula-gawlowska
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List of atoms in imported smarts file is interpreted as custom query
If smarts file contains list of atoms and some attribute then it is interpreted as custom query
Oct 16, 2023
vanoprenko
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If smarts file contains list of atoms and some attribute then it is interpreted as custom query
Atom list is not recognized when loaded from SMARTS file
Oct 16, 2023
vanoprenko
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Atom list is not recognized when loaded from SMARTS file
Aromatic atom list is not recognized when loaded from SMARTS file
Oct 16, 2023
vanoprenko
changed the title
Aromatic atom list is not recognized when loaded from SMARTS file
Aromatic atom list is not recognized in SMARTS query
Oct 17, 2023
Causes epam/ketcher#3455 |
Technical details based on investigation: Payload for layout request:
Response for layout request:
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When Indigo converts a SMARTS query with a list atoms in aromatic format (lowercase atom symbols, e.g. "c,n") into a structure, the list is not recognized properly and is interpreted as a custom query in the returned structure.
For example, the following query results in a molecule with custom query "c,n" instead of atom list with carbon and nitrogen.
c1-[#6]=[#6]-[#6]=[#6]-[c,n]=1
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