webchem (version 0.0.5.0)

cs_smiles_inchi: Convert a SMILES to InChI

Description

Convert a SMILES to InChI

Usage

cs_smiles_inchi(smiles, verbose = TRUE, ...)

Arguments

smiles

character, A SMILES string

verbose

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

...

currently not used.

Value

• A SMILES string

See Also

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

Examples

# might fail if API is not available
smiles <- "CN1CC[C@]23[C@H]4C=C[C@H]([C@H]3Oc3c(ccc(C[C@H]14)c23)O)O"
# convert smiles to inchi
cs_smiles_inchi(smiles)