diff --git a/.github/workflows/R-CMD-check.yaml b/.github/workflows/R-CMD-check.yaml index 0b411ad..9cf5b68 100644 --- a/.github/workflows/R-CMD-check.yaml +++ b/.github/workflows/R-CMD-check.yaml @@ -18,7 +18,7 @@ jobs: fail-fast: false matrix: config: - - {os: macos-latest, r: 'release'} + - {os: macos-13, r: 'release'} #TODO change back to macos-latest some day when ChemmineOB works on M1 - {os: windows-latest, r: 'release'} - {os: ubuntu-latest, r: 'devel', http-user-agent: 'release'} - {os: ubuntu-latest, r: 'release'} diff --git a/README.Rmd b/README.Rmd index 6adf14a..a7dbaec 100644 --- a/README.Rmd +++ b/README.Rmd @@ -77,6 +77,9 @@ For windows, `OpenBabel` is included in the `ChemmineOB` binary and does not nee For other installation options see the [OpenBabel documentation](https://open-babel.readthedocs.io/en/latest/Installation/install.html) and `ChemmineOB` [install guide](https://github.com/girke-lab/ChemmineOB/blob/master/INSTALL) +> [!NOTE] +> As of Dec 2024, `ChemmineOB` may fail to build on macs with Apple silicon (https://github.com/girke-lab/ChemmineOB/issues/35) causing installation failture for `volcalc`. + ## Basic Usage This is a basic example which shows you how to get an estimated relative volatility index (`rvi`) for two example compounds *beta-2,3,4,5,6-Pentachlorocyclohexanol*, and *Succinate*. diff --git a/README.md b/README.md index f68667a..85e132c 100644 --- a/README.md +++ b/README.md @@ -40,13 +40,11 @@ strings as input, and supports downloading .mol files directly from ## Installation - You can install the development version of `volcalc` from GitHub with @@ -96,6 +94,11 @@ documentation](https://open-babel.readthedocs.io/en/latest/Installation/install. and `ChemmineOB` [install guide](https://github.com/girke-lab/ChemmineOB/blob/master/INSTALL) +> \[!NOTE\] +> As of Dec 2024, `ChemmineOB` may fail to build on macs with Apple +> silicon () causing +> installation failture for `volcalc`. + ## Basic Usage This is a basic example which shows you how to get an estimated relative @@ -118,7 +121,7 @@ calc_vol(files$mol_path) #> mol_path formula name rvi category #> #> 1 /var/folders/wr/by_lst2d2fngf67mknmgf4340000gn/T… C6H7Cl… beta… 6.98 high -#> 2 /var/folders/wr/by_lst2d2fngf67mknmgf4340000gn/T… C4H6O4 Succ… 2.57 high +#> 2 /var/folders/wr/by_lst2d2fngf67mknmgf4340000gn/T… C6H7Cl… beta… 6.98 high #alternatively, supply a SMILES representation calc_vol(c("C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)O", "C(CC(=O)O)C(=O)O"), from = "smiles")