From: Simon D. <mo...@iw...> - 2001-12-21 12:57:26
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Dear Egon, dear Chris, dear cdk fellows, This last month i wasn't able to study much chemistry, i got numerous correction to made for some basic ecommerce sites wrote in php. Though I found a kind of demo (I still don't know if it is free and/or gpl) which seems to nicely fit my needs. http://www.jchem.com/example/ I thought it may be useful for you, to get ideas or something. So far I will continue to study chemistry, cml modelising, 2d representation, pre-search database storage.... For instance i understood it is possible to reliably represent a molecule in 2D because there are conventions to represent 3D bonds, then you can differenciate stereoscopy (2 molecules with exactly the same structure exept they are the image of themselves in a miror). Bye Simon |
From: Egon W. <eg...@sc...> - 2001-12-28 22:27:44
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On Friday 21 December 2001 14:00, Simon Dadoun wrote: > Though I found a kind of demo (I still don't know if it is free and/or > gpl) which seems to nicely fit my needs. > http://www.jchem.com/example/ > I thought it may be useful for you, to get ideas or something. The downside of this nice project is that the source code is not available... For ideas, it is wonderfull... but i do not think the CDK project lacks ideas... we lack time and people to implement those ideas... > So far I will continue to study chemistry, cml modelising, 2d > representation, pre-search database storage.... > For instance i understood it is possible to reliably represent a > molecule in 2D because there are conventions to represent 3D bonds, then > you can differenciate stereoscopy (2 molecules with exactly the same > structure exept they are the image of themselves in a miror). Yes, "stereo bonds" are used for that... wedges, solid and with stripes perpendicular on the bond direction... both smaller on one side than the other... thicker side denotes atom is closer to the viewer... You might want to have a look the the JChemPaint program not using CDK... I think those stereo bonds are implemented in it... regards, Egon |