From 62c0a43b968ff36786c73396e030a1de4ad4f326 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Mon, 6 Mar 2017 14:58:00 +0100 Subject: Delete leftovers from staticdocs, rerun pkgdown --- docs/pai.html | 134 ---------------------------------------------------------- 1 file changed, 134 deletions(-) delete mode 100644 docs/pai.html (limited to 'docs/pai.html') diff --git a/docs/pai.html b/docs/pai.html deleted file mode 100644 index 61b1722..0000000 --- a/docs/pai.html +++ /dev/null @@ -1,134 +0,0 @@ - - - - -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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