From f908377f1de2e04ca3720d10084169c46a477ce2 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Mon, 28 Sep 2015 21:34:23 +0200 Subject: Several changes heading for a release to the public - Add tests - Add staticdocs - Documentation improvements - Several small code improvements --- inst/examples/ai.R | 2 -- inst/examples/caffeine.R | 4 ++++ inst/examples/chents.R | 3 --- inst/examples/octanol.R | 4 ++++ inst/examples/pai.R | 2 ++ 5 files changed, 10 insertions(+), 5 deletions(-) delete mode 100644 inst/examples/ai.R create mode 100644 inst/examples/caffeine.R delete mode 100644 inst/examples/chents.R create mode 100644 inst/examples/octanol.R create mode 100644 inst/examples/pai.R (limited to 'inst/examples') diff --git a/inst/examples/ai.R b/inst/examples/ai.R deleted file mode 100644 index 91b644a..0000000 --- a/inst/examples/ai.R +++ /dev/null @@ -1,2 +0,0 @@ -atr <- pai$new("atrazine") -print(atr) diff --git a/inst/examples/caffeine.R b/inst/examples/caffeine.R new file mode 100644 index 0000000..ab794ac --- /dev/null +++ b/inst/examples/caffeine.R @@ -0,0 +1,4 @@ +caffeine <- chent$new("caffeine", source = "pubchem") +print(caffeine) +caffeine$get_rdkit() +plot(caffeine) diff --git a/inst/examples/chents.R b/inst/examples/chents.R deleted file mode 100644 index 0309e2b..0000000 --- a/inst/examples/chents.R +++ /dev/null @@ -1,3 +0,0 @@ -oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") -oct$try_pubchem() -print(oct) diff --git a/inst/examples/octanol.R b/inst/examples/octanol.R new file mode 100644 index 0000000..91e23cf --- /dev/null +++ b/inst/examples/octanol.R @@ -0,0 +1,4 @@ +oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") +oct$try_pubchem() +print(oct) +plot(oct) diff --git a/inst/examples/pai.R b/inst/examples/pai.R new file mode 100644 index 0000000..91b644a --- /dev/null +++ b/inst/examples/pai.R @@ -0,0 +1,2 @@ +atr <- pai$new("atrazine") +print(atr) -- cgit v1.2.1