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From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language.
Wibe A. de Jong
Andrew M. Walker
Marcus D. Hanwell
Published in:
J. Cheminformatics (2013)
Keyphrases
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markup language
data sets
data analysis
statistical analysis
database
data structure
data sources
data processing
data collection
input data
image data
training data
data mining
knowledge discovery
data points
end users
data acquisition
data quality
empirical data