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/web/plot.chent.html | 112 +++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 112 insertions(+) create mode 100644 inst/web/plot.chent.html (limited to 'inst/web/plot.chent.html') diff --git a/inst/web/plot.chent.html b/inst/web/plot.chent.html new file mode 100644 index 0000000..beba724 --- /dev/null +++ b/inst/web/plot.chent.html @@ -0,0 +1,112 @@ + + + + +plot.chent. chents 0.2-1 + + + + + + + + + + + + + + + +
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+ chents 0.2-1 +
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+ +

Plot method for chent objects

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Usage

+ 
"plot"(x, ...)
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Arguments

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x
+
The chent object to be plotted
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...
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Further arguments passed to grid.picture
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+

Description

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Plot method for chent objects

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Examples

+ 
caffeine <- chent$new("caffeine", source = "pubchem")
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+http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esearch.fcgi?retmax=100000&db=pccompound&term=caffeine
+Found 217 entries in PubChem, using the first one.
+http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?retmax=100000&db=pccompound&ID=1188
+
print(caffeine)
+

+
<chent>
+Identifier $identifier caffeine 
+InChI Key $inchikey LRFVTYWOQMYALW-UHFFFAOYSA-N 
+SMILES string $smiles C1=NC2=C(N1)C(=O)NC(=O)N2 
+Molecular weight $mw: 152.1 
+PubChem synonyms (first 10):
+ [1] "xanthine"            "2,6-Dihydroxypurine" "69-89-6"             "Xanthin"             "2,6-dioxopurine"    
+ [6] "Pseudoxanthine"      "Isoxanthine"         "Xanthic oxide"       "1H-Purine-2,6-diol"  "Purine-2,6-diol"    
+

+
caffeine$get_rdkit()
+plot(caffeine)
+

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+ + \ No newline at end of file -- cgit v1.2.1