diff --git a/README.Rmd b/README.Rmd index a47fa8b..6adf14a 100644 --- a/README.Rmd +++ b/README.Rmd @@ -26,7 +26,7 @@ knitr::opts_chunk$set( The `volcalc` package allows you to automate calculating estimates of volatility for chemical compounds. `volcalc` supports "group contribution" methods for estimating volatility that rely on molecular properties such as molecular weight, numbers of certain atoms, and counts of certain functional groups. -Currently, the only methods implemented are SIMPOL.1 (Pankow & Asher 2008) and a modified version used in Meredith et al. (2023). +Currently, the only methods implemented are SIMPOL.1 ([Pankow & Asher 2008](https://doi.org/10.5194/acp-8-2773-2008)) and a modified version used in [Meredith et al. (2023)](https://doi.org/10.3389/fmicb.2023.1267234). `volcalc` works with either .mol files or [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) strings as input, and supports downloading .mol files directly from [KEGG](https://www.kegg.jp/). @@ -119,9 +119,9 @@ citation("volcalc") ### References -Pankow, J.F., Asher, W.E., 2008. -SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds. -Atmos. -Chem. -Phys. +Pankow, J.F., Asher, W.E., 2008. SIMPOL.1: a simple group contribution +method for predicting vapor pressures and enthalpies of vaporization of +multifunctional organic compounds. Atmos. Chem. Phys. + +Meredith, L.K., Ledford, S.M., Riemer, K., Geffre, P., Graves, K., Honeker, L.K., LeBauer, D., Tfaily, M.M., Krechmer, J., 2023. Automating methods for estimating metabolite volatility. Frontiers in Microbiology 14. \ No newline at end of file diff --git a/README.md b/README.md index 62bff87..060311f 100644 --- a/README.md +++ b/README.md @@ -29,7 +29,9 @@ volatility for chemical compounds. volatility that rely on molecular properties such as molecular weight, numbers of certain atoms, and counts of certain functional groups. Currently, the only methods implemented are SIMPOL.1 ([Pankow & Asher -2008](https://doi.org/10.5194/acp-8-2773-2008)) and a modified version used in [Meredith et al. (2023)](https://doi.org/10.3389/fmicb.2023.1267234). +2008](https://doi.org/10.5194/acp-8-2773-2008)) and a modified version +used in [Meredith et +al. (2023)](https://doi.org/10.3389/fmicb.2023.1267234). `volcalc` works with either .mol files or [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) @@ -179,5 +181,7 @@ method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds. Atmos. Chem. Phys. -Meredith, L.K., Ledford, S.M., Riemer, K., Geffre, P., Graves, K., Honeker, L.K., LeBauer, D., Tfaily, M.M., Krechmer, J., 2023. Automating methods for estimating metabolite volatility. Frontiers in Microbiology 14. - +Meredith, L.K., Ledford, S.M., Riemer, K., Geffre, P., Graves, K., +Honeker, L.K., LeBauer, D., Tfaily, M.M., Krechmer, J., 2023. Automating +methods for estimating metabolite volatility. Frontiers in Microbiology +14. diff --git a/man/volcalc-package.Rd b/man/volcalc-package.Rd index db8c285..b07072c 100644 --- a/man/volcalc-package.Rd +++ b/man/volcalc-package.Rd @@ -8,7 +8,7 @@ \description{ \if{html}{\figure{logo.png}{options: style='float: right' alt='logo' width='120'}} -Use this package to calculate estimated relative volatility index values for organic compounds based on functional group contributions. Calculation uses the SIMPOL.1 method (Prankow and Asher, 2008) or modified SIMPOL.1 method as in Meredith et al. (2023). +Calculate estimated relative volatility index values for organic compounds based on functional group contributions. Calculation uses the SIMPOL.1 method (Prankow and Asher, 2008) \doi{10.5194/acp-8-2773-2008} or modified SIMPOL.1 method as in Meredith et al. (2023) \doi{10.5194/acp-8-2773-2008}. } \seealso{ Useful links: