Retrieve information from ChemIDPlus
Retrieve information from ChemIDPlus https://chem.nlm.nih.gov/chemidplus
ci_query(
query,
from = c("name", "rn", "inchikey", "cas"),
match = c("first", "best", "ask", "na"),
verbose = TRUE,
type
)query |
character; query string |
from |
character; type of query string. |
match |
character; How should multiple hits be handled? |
verbose |
logical; should a verbose output be printed on the console? |
type |
deprecated |
A list of 8 entries: name (vector), synonyms (vector), cas (vector), inchi (vector), inchikey (vector), smiles(vector), toxicity (data.frame), physprop (data.frame) and source_url.
Please respect the Terms and Conditions of the National Library of Medicine, https://www.nlm.nih.gov/databases/download.html.
## Not run:
# might fail if API is not available
# query common name
y1 <- ci_query(c('Formaldehyde', 'Triclosan'), from = 'name')
names(y1)
str(y1[['Triclosan']]) # lots of information inside
y1[['Triclosan']]$inchikey
# Query by CAS
y2 <- ci_query('50-00-0', from = 'rn', match = 'first')
y2[['50-00-0']]$inchikey
# query by inchikey
y3 <- ci_query('WSFSSNUMVMOOMR-UHFFFAOYSA-N', from = 'inchikey')
y3[[1]]$name
# extract lop-P
sapply(y1, function(y){
if (length(y) == 1 && is.na(y))
return(NA)
y$physprop$Value[y$physprop$`Physical Property` == 'log P (octanol-water)']
})
## End(Not run)Please choose more modern alternatives, such as Google Chrome or Mozilla Firefox.