From 40d06320e097434a924c0d57b26e5e1a7574625c Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Tue, 27 Sep 2016 16:11:25 +0200 Subject: Add staticdocs --- docs/plot.chent.html | 123 +++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 123 insertions(+) create mode 100644 docs/plot.chent.html (limited to 'docs/plot.chent.html') diff --git a/docs/plot.chent.html b/docs/plot.chent.html new file mode 100644 index 0000000..1b1c5b7 --- /dev/null +++ b/docs/plot.chent.html @@ -0,0 +1,123 @@ + + + + +plot.chent. chents 0.2-3 + + + + + + + + + + + + + + + +
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+ chents 0.2-3 +
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+ +
+ +

Plot method for chent objects

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+

Usage

+ 
# S3 method for chent
+plot(x, ...)
+ +

Arguments

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

Description

+ +

Plot method for chent objects

+ +
+ +

Examples

+ 
caffeine <- chent$new("caffeine")

+PubChem:
+http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON
+Found 1 entries in PubChem, using the first one.
+http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,ExactMass,MonoisotopicMass,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount,RotatableBondCount,HeavyAtomCount,IsotopeAtomCount,AtomStereoCount,DefinedAtomStereoCount,UndefinedAtomStereoCount,BondStereoCount,DefinedBondStereoCount,UndefinedBondStereoCount,CovalentUnitCount,Volume3D,XStericQuadrupole3D,YStericQuadrupole3D,ZStericQuadrupole3D,FeatureCount3D,FeatureAcceptorCount3D,FeatureDonorCount3D,FeatureAnionCount3D,FeatureCationCount3D,FeatureRingCount3D,FeatureHydrophobeCount3D,ConformerModelRMSD3D,EffectiveRotorCount3D,ConformerCount3D,Fingerprint2D/JSON
+http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON
+Trying to get chemical information from RDKit using PubChem_Canonical SMILES
+CN1C=NC2=C1C(=O)N(C(=O)N2C)C
+Did not find chyaml file ./caffeine.yaml
+
print(caffeine)

+
<chent>
+Identifier $identifier caffeine 
+InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N 
+SMILES string $smiles:
+             PubChem_Canonical 
+"CN1C=NC2=C1C(=O)N(C(=O)N2C)C" 
+Molecular weight $mw: 194.2 
+PubChem synonyms (up to 10):
+ [1] "2519"                    "caffeine"               
+ [3] "1,3,7-Trimethylxanthine" "Methyltheobromine"      
+ [5] "Guaranine"               "Cafeina"                
+ [7] "Koffein"                 "Mateina"                
+ [9] "Thein"                   "Theine"                 
+

+
plot(caffeine)

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