webchem (version 0.0.4.0)

cid_compinfo: Retrieve compound information from pubchem CID

Description

Retrieve compound information from pubchem CID, see https://pubchem.ncbi.nlm.nih.gov/

Usage

cid_compinfo(cid, first = FALSE, verbose = TRUE, ...)

Arguments

cid

character; Pubchem ID (CID).

first

logical; return only first list items? That is: a list with entries of lenght 1 (for easy conversion in a data.frame)

verbose

logical; should a verbose output be printed on the console?

...

currently not used.

Value

• a list with entries: CID (Pubchem ID), InChIKey, InChI, synonyms, IUPACName, Canonical SMILES, Isomeric SMILES, MolecularFormula, MolecularWeight, TotalFormalCharge, XlogP, HydrogenBondDonorCount, HydrogenBondAcceptorCount, Complexity, HeavyAtomCount, AtomChiralCount, AtomChiralDefCount, AtomChiralUndefCount, BondChiralCount, BondChiralDefCount, BondChiralUndefCount, IsotopeAtomCount, CovalentUnitCount, TautomerCount

See Also

get_cid to retrieve Pubchem IDs.

Examples

# might fail if API is not available
cid <- get_cid('Triclosan')
cid_compinfo(cid[1])

###
# multiple CIDS
comp <- c('Triclosan', 'Aspirin')
cids <- sapply(comp, function(x) get_cid(x, first = TRUE))
(ll <- lapply(cids, cid_compinfo, first = TRUE))
# as mtrix
do.call(rbind, ll)