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This repository was archived by the owner on Jul 5, 2024. It is now read-only.
Copy file name to clipboardExpand all lines: proposal/proposal.Rmd
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Using the support from this proposal, we will take our existing tool for calculating volatility of compounds and expand its usage to make predictions for essentially any compound, and enable researchers in a wide variety of fields to use it with ease.
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The current version of `volcalc` can estimate volatility only for compounds in the Kyoto Encyclopedia of Genes and Genomes (KEGG) database.
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The current version of `volcalc` can estimate volatility only for compounds in the Kyoto Encyclopedia of Genes and Genomes (KEGG) database[@kanehisa2000].
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However, by refactoring existing code, we can make the volatility prediction functionality available to any compound with a known structure.
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Additionally, we plan to improve package infrastructure and documentation (e.g. increased test coverage, continuous integration, vignettes), build the package on r-universe, and submit the package to CRAN to improve discoverability and simplify installation.
Copy file name to clipboardExpand all lines: references.bib
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@article{pankowSIMPOLSimpleGroup2008,
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title = {SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds},
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title = {{SIMPOL}.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds},
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