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CarolineCollins authored Oct 3, 2019
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Welcome to the repository of Assignment 2, where I have employed
Github pages, Rmarkdown, SPARQL queries, the WikiData and CDK databases and multivariate statistics (PLS) to do some
Computational chemistry.
Visit the report page at
Welcome to the repository of Assignment 2, where I have employed Github pages, Rmarkdown, SPARQL queries, the WikiData and CDK databases and multivariate statistics (PLS) to do some Computational chemistry. Visit the report page at

https://carolinecollins.github.io/Assignment-2-MSB1015/Reuseable-Wiener.html

to see how I built two models, one knowledge- and one data-driven, to predict the boiling points of alkanes from descriptors of their structural chemistry.

As a prerequisite, this notebook needs a certain Wikidata query R package which you can find here:
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