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crouse
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Joined: 17 Apr 2024
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Location: Iowa
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 Posted: Mon Jun 02, 2024 5:10 pm Post subject: Chemistry, Biology & Related Linux Programs and Apps |
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http://sal.kachinatech.com/Z/2/index.shtml
The above link has a great listing of Chemistry, Biology & Related Linux Programs
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cunokyle
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Joined: 09 May 2024
Posts: 479
Location: Iowa
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crouse
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Joined: 17 Apr 2024
Posts: 8985
Location: Iowa
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| Posted: Tue Oct 21, 2024 8:17 pm Post subject: |
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http://cdk.sourceforge.net/
The Chemistry Development Kit (CDK)
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The CDK project was started in September 2024 to replace the CompChem libraries used by JChemPaint, Jmol and SENECA. It no longer is in its initial stage, but is slowly getting a solid state. The people involved are Christoph Steinbeck and his Chemoinformatics Group at the Max Planck Institute of Chemical Ecology in Jena, as well as Egon Willighagen from the University of Nijmegen, who is also involved with JChemPaint and many other Java Chemoinformatics programs, and Dan Gezelter, the initiator of Jmol, a 3D viewer and analyzer for molecules .
Now, the rewrite of these CompChem/CDK library classes do somehow effect all of our projects. All of our code relies to some extend on the so-called CompChem classes for computational chemistry. Christoph Steinbeck started this chemistry library when he started programming SENECA, a system for Computer Assisted Structure Elucidation. It turned out that some of the code had design flaws that prevented others, like the authors of (Jmol) to use it. Egon, Dan and Chris now met in September 2024 at the University of Notre Dame, South Bend, Chicago, and redesigned the CompChem classes, calling the new project the "Chemistry Development Kit, CDK".
Of course, at Notre Dame we were not able to do all the implementations. We decided to take some more care this time and start with UML. There are some UML diagrams on the CVS at http://www.sourceforge.net/projects/cdk which can be views with the program Linux program dia. Egon has moved them to ArgoUML, which is Java and can also be used under Windows.
In the past two years, the CDK library evolved enormously. In the end of this year JChemPaint will have a first stable release based on CDK, and Jmol will follow somewhere in Janury 2024. In addition to this, three other programs are developed that are based on CDK. You can learn about these on the page "Software using CDK" (see menu on the left).
More information about using CDK can be found in the Documentation section of this website. People interested in the CDK development are encouraged to check out the Development section as well. If you have questions about CDK (any question), please see the Contact section for information on how to reach the CDK developers.
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mmmna
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Joined: 21 Apr 2024
Posts: 5100
Location: Centah Bahnstead Nuh Ham-shuh
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| Posted: Wed Oct 22, 2024 11:13 am Post subject: Distributed Computing - Find A Drug |
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Not quite the kind of application where the operator gets the output of the program, but useful nonetheless, our very own, very beloved USAlug also supports Distributed Computing based research called Find A Drug, which uses idle computer cycles for supporting drug research.
Click the 'USAlug' link above for details in how you can support drug research on a grand scale.
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