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Re: Aromaticity perception [message #969 is a reply to message #968]

Sun, 28 June 2020 00:09

richards99
Messages: 42
Registered: May 2020
Location: UK

Member

Hi Norwid,
I cannot find a way to attach an SDF file, but basically this set of smiles below causes a problem.
If you create a CSV/TXT file of these and import them into DW, then all is fine.
But if you create an SDF file of these smiles using Marvin Sketch for example (kept as aromatised), and then import them into DW, then all the double bonds are messed up!
Other programmes such as Marvin, RDKit do not seem to have issues with these.

Cn1ccccc1=O
Cn1cccnc1=O
Cn1ccncc1=O
Cn1ccn(C)c(=O)c1=O
Cn1ccc(=O)cc1
Cn1ccc2ncccc2c1=O
Cn1ccc(=O)c2cccnc12
Cn1c2cccnc2ccc1=O

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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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