webchem (version 0.4.0)

cs_inchi_mol: Convert a InChI to Molfile

Description

Convert a InChI to Molfile

Usage

cs_inchi_mol(inchi, parse = TRUE, verbose = TRUE, ...)

Arguments

inchi

character, InChI

parse

should the molfile be parsed to a R object? If FALSE the raw mol is returned as string.

verbose

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

...

currently not used.

Value

If parse = FALSE then a charactersting, else a RMol-object (from parse_mol)

See Also

This is a low level function. Please see cs_convert for the top level function.

Examples

# NOT RUN {
# might fail if API is not available
inchi <-  paste0("InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-",
"2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1")
# convert InChI to CSID
cs_inchi_mol(inchi)
cs_inchi_mol(inchi, parse = FALSE)
# }