diff options
Diffstat (limited to 'inst/examples')
| -rw-r--r-- | inst/examples/caffeine.R | 4 | ||||
| -rw-r--r-- | inst/examples/octanol.R (renamed from inst/examples/chents.R) | 1 | ||||
| -rw-r--r-- | inst/examples/pai.R (renamed from inst/examples/ai.R) | 0 |
3 files changed, 5 insertions, 0 deletions
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/octanol.R index 0309e2b..91e23cf 100644 --- a/inst/examples/chents.R +++ b/inst/examples/octanol.R @@ -1,3 +1,4 @@ oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") oct$try_pubchem() print(oct) +plot(oct) diff --git a/inst/examples/ai.R b/inst/examples/pai.R index 91b644a..91b644a 100644 --- a/inst/examples/ai.R +++ b/inst/examples/pai.R |