| Re: Fragment cannot be converted to 2D structural [message #1377 is a reply to message #1365] |
Thu, 19 August 2021 20:27  |
thomas
Messages: 655
Registered: June 2014
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Senior Member |
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till recently DataWarrior didn't support SMARTS features and it will never fully implements SMARTS, because some of DataWarrior's query features cannot be expressed in SMARTS and some SMARTS query features are not compatible with DataWarrior. However, very recently DataWarrior's SMILES support was extended to some SMARTS features. Soon exclude groups will be translated into negated recursive SMARTS. This will also work backwards.
When pasting your example "[*:1]Nc1cnc(OC)cc1C(=O)NC" into the DataWarrior 5.5.0, then I get one row with structure. If I paste it into the editor, then it is also correctly translated into a substructure with the exception that the ':'-bond converted into a single bond. With the SMARTS support ':'-bonds will be translated into an 'aromatic' bond query feature.
Expect this to happen very soon...
Thomas
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