chents 0.2-3

An R6 class for pesticidal active ingredients and associated data

Usage

pai

Format

An R6Class generator object

Description

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

Fields

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

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

Examples

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

print(atr)


<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"