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/pai.html | 134 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 134 insertions(+) create mode 100644 docs/pai.html (limited to 'docs/pai.html') diff --git a/docs/pai.html b/docs/pai.html new file mode 100644 index 0000000..61b1722 --- /dev/null +++ b/docs/pai.html @@ -0,0 +1,134 @@ + + + + +pai. chents 0.2-3 + + + + + + + + + + + + + + + +
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An R6 class for pesticidal active ingredients and associated data

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Usage

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pai
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Format

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An R6Class generator object

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Description

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The class is initialised with an identifier which is generally an ISO common name. +Additional chemical information is retrieved from the internet.

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Fields

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iso
ISO common name according to ISO 1750 as retreived from www.alanwood.net/pesticides

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alanwood
List of information retreived from www.alanwood.net/pesticides

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Examples

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atr <- pai$new("atrazine")

+alanwood.net:
+Querying atrazine.html
+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
+CCNC1=NC(=NC(=N1)Cl)NC(C)C
+Did not find chyaml file ./atrazine.yaml
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print(atr)

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<pai> with ISO common name $iso atrazine 
+<chent>
+Identifier $identifier atrazine 
+InChI Key $inchikey MXWJVTOOROXGIU-UHFFFAOYSA-N 
+SMILES string $smiles:
+           PubChem_Canonical 
+"CCNC1=NC(=NC(=N1)Cl)NC(C)C" 
+Molecular weight $mw: 215.7 
+PubChem synonyms (up to 10):
+ [1] "2256"      "atrazine"  "1912-24-9" "Fenatrol"  "Atranex"   "Atred"    
+ [7] "Atazinax"  "Atrasine"  "Chromozin" "Gesaprim" 
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+ + \ No newline at end of file -- cgit v1.2.1