An R6 class for chemical entities with associated data — chent

oct <- chent$new("1-octanol", smiles = "CCCCCCCCO")

#> PubChem:

#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON

#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON

#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON

#> -#> Initialize Python Version 3.4.2 (default, Oct 8 2014, 10:47:48) -#> [GCC 4.9.1]

#> Trying to get chemical information from RDKit using user SMILES -#> CCCCCCCCO

#> Did not find chyaml file ./1-octanol.yaml

print(oct)

#> <chent> +#> Initialize Python Version 2.7.13 (default, Nov 24 2017, 17:33:09) +#> [GCC 6.3.0 20170516]

#> Trying to get chemical information from RDKit using user SMILES +#> CCCCCCCCO

#> Loading required namespace: grConvert

#> Did not find chyaml file ./1-octanol.yaml

print(oct)

#> <chent> #> Identifier $identifier 1-octanol #> InChI Key $inchikey KBPLFHHGFOOTCA-UHFFFAOYSA-N #> SMILES string $smiles: #> user PubChem_Canonical -#> "CCCCCCCCO" "CCCCCCCCO" +#> "CCCCCCCCO" "CCCCCCCCO" #> Molecular weight $mw: 130.2 #> PubChem synonyms (up to 10): -#> [1] "957" "1-octanol" "Octan-1-ol" "octanol" -#> [5] "Octyl alcohol" "N-octanol" "Capryl alcohol" "n-Octyl alcohol" -#> [9] "111-87-5" "caprylic alcohol"

plot(oct)

caffeine <- chent$new("caffeine")

#> PubChem:

#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON

#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON

#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES +#> [1] "957" "1-octanol" "Octan-1-ol" "octanol" +#> [5] "Octyl alcohol" "N-octanol" "111-87-5" "Capryl alcohol" +#> [9] "caprylic alcohol" "n-Octyl alcohol"

plot(oct)

caffeine <- chent$new("caffeine")

#> PubChem:

#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON

#> https://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" +#> "CN1C=NC2=C1C(=O)N(C(=O)N2C)C" #> Molecular weight $mw: 194.2 #> PubChem synonyms (up to 10): -#> [1] "2519" "caffeine" -#> [3] "Guaranine" "1,3,7-Trimethylxanthine" -#> [5] "Methyltheobromine" "Cafeina" -#> [7] "Thein" "Koffein" -#> [9] "Mateina" "Theine"

plot(caffeine)

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