diff options
| -rw-r--r-- | ChangeLog | 14 | ||||
| -rw-r--r-- | docs/reference/chent.html | 4 | ||||
| -rw-r--r-- | inst/examples/octanol.R | 2 | ||||
| -rw-r--r-- | man/chent.Rd | 2 |
4 files changed, 18 insertions, 4 deletions
@@ -1,3 +1,17 @@ +commit 433f66e88d96aaf745116b97d7fdaa6ce2abde30 +Author: Johannes Ranke <jranke@uni-bremen.de> +Date: 2019-02-19 20:46:18 +0100 + + Fix example + +commit b883e6075bd76f979fbffdb768313665681315a0 +Author: Johannes Ranke <jranke@uni-bremen.de> +Date: 2019-02-19 20:17:59 +0100 + + Only plot when a Picture object is there + + grConvert is not needed for plotting + commit 95a067f0ed8fb580cc3652acd4c7885eb000244a Author: Johannes Ranke <jranke@uni-bremen.de> Date: 2019-02-19 18:55:27 +0100 diff --git a/docs/reference/chent.html b/docs/reference/chent.html index e2853cc..369b0a0 100644 --- a/docs/reference/chent.html +++ b/docs/reference/chent.html @@ -159,9 +159,9 @@ configured for use with PythonInR</p></dd> #> PubChem synonyms (up to 10): #> [1] "957" "1-octanol" "Octan-1-ol" "octanol" #> [5] "111-87-5" "N-octanol" "Capryl alcohol" "Octyl alcohol" -#> [9] "caprylic alcohol" "n-Octyl alcohol" </div><div class='input'><span class='kw'>if</span> (!<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/NULL'>is.null</a></span>(<span class='no'>caffeine</span>$<span class='no'>Picture</span>)) { +#> [9] "caprylic alcohol" "n-Octyl alcohol" </div><div class='input'><span class='kw'>if</span> (!<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/NULL'>is.null</a></span>(<span class='no'>oct</span>$<span class='no'>Picture</span>)) { <span class='fu'><a href='https://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span>(<span class='no'>oct</span>) -}</div><div class='output co'>#> <span class='error'>Error in eval(expr, envir, enclos): Objekt 'caffeine' nicht gefunden</span></div><div class='input'><span class='no'>caffeine</span> <span class='kw'><-</span> <span class='no'>chent</span>$<span class='fu'>new</span>(<span class='st'>"caffeine"</span>)</div><div class='output co'>#> <span class='message'>PubChem:</span></div><div class='output co'>#> <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON</span></div><div class='output co'>#> <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON</span></div><div class='output co'>#> <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON</span></div><div class='output co'>#> <span class='message'>Trying to get chemical information from RDKit using PubChem_Canonical SMILES</span> +}</div><div class='input'><span class='no'>caffeine</span> <span class='kw'><-</span> <span class='no'>chent</span>$<span class='fu'>new</span>(<span class='st'>"caffeine"</span>)</div><div class='output co'>#> <span class='message'>PubChem:</span></div><div class='output co'>#> <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON</span></div><div class='output co'>#> <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON</span></div><div class='output co'>#> <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON</span></div><div class='output co'>#> <span class='message'>Trying to get chemical information from RDKit using PubChem_Canonical SMILES</span> #> <span class='message'>CN1C=NC2=C1C(=O)N(C(=O)N2C)C</span></div><div class='output co'>#> <span class='message'>Did not find chyaml file ./caffeine.yaml</span></div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>caffeine</span>)</div><div class='output co'>#> <chent> #> Identifier $identifier caffeine #> InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N diff --git a/inst/examples/octanol.R b/inst/examples/octanol.R index 8818836..47c2140 100644 --- a/inst/examples/octanol.R +++ b/inst/examples/octanol.R @@ -1,5 +1,5 @@ oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") print(oct) -if (!is.null(caffeine$Picture)) { +if (!is.null(oct$Picture)) { plot(oct) } diff --git a/man/chent.Rd b/man/chent.Rd index 73cb728..29fba70 100644 --- a/man/chent.Rd +++ b/man/chent.Rd @@ -55,7 +55,7 @@ configured for use with PythonInR} \examples{ oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") print(oct) -if (!is.null(caffeine$Picture)) { +if (!is.null(oct$Picture)) { plot(oct) } caffeine <- chent$new("caffeine") |