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About CDK
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Welcome to CDK.web! This is a web page aimed at showcasing functions of the Chemistry Development Kit. You can upload a molecule and use CDK functions to manipulate it. For further information see:
The CDK web site with extensive documentation
The CDK development site for everybody wishing to get involved in development of CDK
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Analyze
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Here you get some basic facts about the structure you are currently working with using CDK core classes and (view code):
You did not yet enter a structure!
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Display
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Here the structure you are currently working with is rendered as a jpeg with JChemPaints's
standalone renderer (view code):
You did not yet enter a structure!
We also offer a service to generate an image from a random mol file using the same code as above. You must build the link like this one: cdkwebservlet?cdkwebaction=makeimage&drawnumbers=true&molfile=put molfile here - if you enter a structure, you can see a live example.
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Render 3D
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Here you can render the current structure in 3d using CDK's
3d coordinates generator (view code) and
Jmol for display:
You did not yet enter a structure!
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Qsar
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QSAR descriptors:
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Atomic Qsar
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Here you can calculate some atomic descriptors.
Values are calculated by QSAR package and by Charges package (view code).
You did not yet enter a structure!
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