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Aromaticity perception [message #967]

Thu, 25 June 2020 22:38

richards99
Messages: 42
Registered: May 2020
Location: UK

Member

Hi,
There appears to be consistent issues with the import of certain aromatised structures.
Ones I especially notice are N-methylated pyridinones, pyrimidinones, and bicyclic structures.
Data Warrior puts double bonds into the wrong positions, quaternising nitrogens.

It would be useful if the aromaticity perception can be improved otherwise it creates lots of invalid smiles which require manually altering.

Thanks,

Simon.

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[Message index]

		Aromaticity perception By: richards99 on Thu, 25 June 2020 22:38
		Re: Aromaticity perception By: nbehrnd on Fri, 26 June 2020 10:13
		Re: Aromaticity perception By: richards99 on Sun, 28 June 2020 00:09
		Re: Aromaticity perception By: richards99 on Sun, 28 June 2020 00:14
		Re: Aromaticity perception By: nbehrnd on Sun, 28 June 2020 23:57
		Re: Aromaticity perception By: thomas on Thu, 02 July 2020 14:41

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