Dear John, Is there any possibilities to turn off the counter ion depiction in CDK?
Can we use a just straight lines for all types of bonds, rather than wedged bonds and dashed style bonds? Kind Regards, ~Kohulan.R ___ Kohulan Rajan PhD Student Faculty of Chemistry and Geosciences Institute of Inorganic and Analytical Chemistry - Cheminformatics and Chemometrics Friedrich-Schiller-University Lessingstraße 8, 07743 Jena , Germany http://cheminf.uni-jena.de Phone : +49 3641 948783 “It is our choices that show what we truly are, far more than our abilities.” - Albus Dumbledore From: John Mayfield Sent: Monday, October 29, 2018 3:59 PM To: [email protected]; cdkuser Subject: Re: Question on CDK and a small documentation Please use the cdk-user mailing (cc'd) for such questions in future. Other people than me can help, and if someone has the same question they'll get to see the answer too (it's also archived). Is there any possibilities to turn off the counter ion depiction in CDK and can we use a just lines for all types of bonds, rather than wedged bonds and dashed style bonds? Yes and yes. But I'd like a bit more details, was there something wrong that needs fixing? Under Bond Count Descriptor the documentation says that you can use parameter “a” for aromatic bond counts, but after CDK 2.0 There is a new class called AromaticBondCountdescriptor made available. So now a developer cannot use that parameter. Also now a developer can use “q” for quadruple bonds, which should be added in the API documentation. Please feel free to add a patch via GitHub that updates the JavaDoc. John On Mon, 29 Oct 2018 at 14:39, Kohulan Rajan <[email protected]> wrote: Dear John, Hope you are doing well. I am Kohulan Rajan , currently a Ph.D student working Under Prof.C.Steinbeck. This is regarding a question regarding CDK and a small documentation in the new release. Question. Is there any possibilities to turn off the counter ion depiction in CDK, and can we use a just lines for all types of bonds, rather than wedged bonds and dashed style bonds? Update, Under Bond Count Descriptor the documentation says that you can use parameter “a” for aromatic bond counts, but after CDK 2.0 There is a new class called AromaticBondCountdescriptor made available. So now a developer cannot use that parameter. Also now a developer can use “q” for quadruple bonds, which should be added in the API documentation. Awaiting for your reply. Kind Regards, ~Kohulan.R ___ Kohulan Rajan PhD Student Faculty of Chemistry and Geosciences Institute of Inorganic and Analytical Chemistry - Cheminformatics and Chemometrics Friedrich-Schiller-University Lessingstraße 8, 07743 Jena , Germany http://cheminf.uni-jena.de Phone : +49 3641 948783 “It is our choices that show what we truly are, far more than our abilities.” - Albus Dumbledore
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