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The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

Overview of attention for article published in Journal of Cheminformatics, August 2012
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About this Attention Score

  • In the top 25% of all research outputs scored by Altmetric
  • High Attention Score compared to outputs of the same age (88th percentile)

Mentioned by

blogs
1 blog
twitter
4 tweeters

Citations

dimensions_citation
13 Dimensions

Readers on

mendeley
41 Mendeley
citeulike
1 CiteULike
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Title
The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem
Published in
Journal of Cheminformatics, August 2012
DOI 10.1186/1758-2946-4-15
Pubmed ID
Authors

Weerapong Phadungsukanan, Markus Kraft, Joe A Townsend, Peter Murray-Rust

Abstract

: This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

Twitter Demographics

The data shown below were collected from the profiles of 4 tweeters who shared this research output. Click here to find out more about how the information was compiled.

Mendeley readers

The data shown below were compiled from readership statistics for 41 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Germany 2 5%
Lithuania 1 2%
Brazil 1 2%
Switzerland 1 2%
United Kingdom 1 2%
Canada 1 2%
United States 1 2%
Unknown 33 80%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 12 29%
Researcher 9 22%
Other 4 10%
Student > Master 4 10%
Professor 4 10%
Other 7 17%
Unknown 1 2%
Readers by discipline Count As %
Chemistry 16 39%
Computer Science 9 22%
Physics and Astronomy 3 7%
Biochemistry, Genetics and Molecular Biology 2 5%
Engineering 2 5%
Other 5 12%
Unknown 4 10%

Attention Score in Context

This research output has an Altmetric Attention Score of 10. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 14 September 2012.
All research outputs
#1,519,886
of 13,132,528 outputs
Outputs from Journal of Cheminformatics
#169
of 529 outputs
Outputs of similar age
#14,515
of 122,566 outputs
Outputs of similar age from Journal of Cheminformatics
#1
of 1 outputs
Altmetric has tracked 13,132,528 research outputs across all sources so far. Compared to these this one has done well and is in the 88th percentile: it's in the top 25% of all research outputs ever tracked by Altmetric.
So far Altmetric has tracked 529 research outputs from this source. They typically receive more attention than average, with a mean Attention Score of 9.2. This one has gotten more attention than average, scoring higher than 68% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 122,566 tracked outputs that were published within six weeks on either side of this one in any source. This one has done well, scoring higher than 88% of its contemporaries.
We're also able to compare this research output to 1 others from the same source and published within six weeks on either side of this one. This one has scored higher than all of them