[Cdk-user] Fwd: [Cdk-devel] Images from Smiles Strings

[John May]

Example code on how to do the depiction of multiple compounds -  https://github.com/johnmay/efficient-bits/blob/master/scaled-renders/src/main/java/SetDepictionExample.java The helper classes in that project are needed. Tricky part is getting the spacing between them correct and keeping the zoom the same between them. J Begin forwarded message: From: John May <john.wilkinson...@gmail.com> Subject: Re: [Cdk-devel] Images from Smiles Strings Date: May 2, 2015 at 6:52:35 PM GMT+1 To: John Sterling <j...@johnksterling.com> Cc: "Developers forum for discussion about the Chemistry Development Kit (CDK)" <cdk-de...@lists.sourceforge.net> Hi John S, Made some progress with this today (see attached). The multiple zoom and scale parameters still make my head hurt and I don’t think I’ll add it to the current renderers since the API makes correct scaling very difficult (http://efficientbits.blogspot.co.uk/2014/09/not-to-scale.html). I will add the code to do it to the project related to that blog post though - https://github.com/johnmay/efficient-bits/tree/master/scaled-renders.  New rendering API is needed (i.e. one that will lay out by default) but need to sit down and figure out how it should work and of course I want nice reactions also and would like some layout options (i.e. horizontal, vertical, grid, cloud).

fragments_x2.pdf
Description: Adobe PDF document

fragments.pdf
Description: Adobe PDF document

John On Apr 24, 2015, at 9:59 AM, Egon Willighagen <egon.willigha...@gmail.com> wrote: On Fri, Apr 24, 2015 at 10:47 AM, John May <john.wilkinson...@gmail.com> wrote: Looks to be quite an involved fix - from what I can see the molecule set / reaction renderers are doing no repositioning in the main code base. I thought they were already but I guess this is only in the JChemPaint fork. One idea is that a viewer should not change the content it is showing unless it really should... The viewer can do the repositioning just as part of the visualization in screen space, which may explain why this "job" is hidden in the JChemPaint code... Egon -- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ORCID: 0000-0001-7542-0286 ImpactStory: https://impactstory.org/EgonWillighagen ------------------------------------------------------------------------------ One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y _______________________________________________ Cdk-devel mailing list cdk-de...@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-devel

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