tag:blogger.com,1999:blog-17889588.post2663365024643116119..comments2024-03-13T07:14:55.283+01:00Comments on chem-bla-ics: CTR #2: Depict a compound as an imageEgon Willighagenhttp://www.blogger.com/profile/07470952136305035540noreply@blogger.comBlogger3125tag:blogger.com,1999:blog-17889588.post-20973123280457843682012-12-30T16:18:45.959+01:002012-12-30T16:18:45.959+01:00Dear John, please have a look at this blog post, w...Dear John, please have a look at this blog post, which explains how to render the "implicit" hydrogens too:<br /><br />http://chem-bla-ics.blogspot.nl/2011/12/cdk-jchempaint-9-implicit-hydrogens-and.html<br /><br />A full overview of rendering tutorials I have written can be found here:<br /><br />https://github.com/egonw/groovy-jcpEgon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-56649211835640139982012-12-30T09:36:06.317+01:002012-12-30T09:36:06.317+01:00Good day sir! I have a question. I have a SMILES s...Good day sir! I have a question. I have a SMILES string "SC(=O)C(C)C(O)C(C)" and the generated image produces the desired molecule except that -O should be -OH in the structure. I tried making the implicit hydrogens to be explicit but it showed all the hydrogens. Is there a way to create my desired output? Thank you and Happy holidays!AJ Mendozahttps://www.blogger.com/profile/11634922981173431385noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-30842872196320779242012-12-29T18:49:11.285+01:002012-12-29T18:49:11.285+01:00Nice series :) I don't think there is a 'T...Nice series :) I don't think there is a 'TitleGenerator' in the CDK at the moment, but that could be a good idea.<br /><br />Centering the text beneath the bounding box of the molecule is easy enough, but I suspect that for really long names it would be necessary to wrap the text somehow.gilleainhttps://www.blogger.com/profile/14491887080861584059noreply@blogger.com