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List of Each meanings of CDK descriptions in KNIME-CDK Molecular Properties node

Member for

2 years 1 month Yuri

Hi,

It is very helpful that there are many molecular structure descriptions in CDK molecular properties node, but I'm not well acquainted with all of the descriptions, for example 'Mannhold LogP'.  And I don't know definition  'Heavy atom' of 'Heavy Atoms Count' because I cannot understand programming scripts. 

When I learn all meanings of each descriptions, which contents should I read?

In a past log of a topic 'About implementation of CDK descriptors in KNIME-CDK Molecular Properties node, Fri, 02/13/2015 - 20:12' , there is a list of molecular descriptors  (URL: http://wiki.qspr-thesaurus.eu/w/CDK). but I cannot access to it.

Thank you.

Comments
Thu, 08/17/2017 - 08:41

Member for

8 years 3 months

Stephan

Hi Yuri,

thanks for reporting the broken link.

It's probably best to read the API for the CDK Molecular Descriptors. The documentation contains information for each of the descriptors.

The CDK project also contains a XML-based "descriptor-algorithm" dictionary.

Stephan

Fri, 08/18/2017 - 02:42

Member for

2 years 1 month

Yuri

Hi Stephan,

Thank you for your quick reply and the informations.

Best wishes,

Yuri