removal of cs_smiles_inchi and cs_inchikey_inchi

[korseby]

Hi,

it seems that the function cs_smiles_inchi has been removed in favour of cs_smiles_csid...

A similar thing occured with cs_inchikey_inchi...

I could not find any documentation of that. How can I get the same results as with cs_smiles_inchi / cs_inchikey_inchi with the latest version of webchem?

# Minimal example:
smile <- 'CC(C(O[C@H]([C@@H](OC(C(C)C)=O)[C@@H](OC(C(C)C)=O)O[C@@H]1CO)[C@@H]1O)=O)C'
webchem::cs_smiles_inchi(  smiles = smile,      verbose = FALSE)

[stitam]

Thank you @korseby for raising this issue and sorry for removing these functions without deprecating them first.

The alternative is now the cs_convert() function:

cs_convert("CC(C(O[C@H]([C@@H](OC(C(C)C)=O)[C@@H](OC(C(C)C)=O)O[C@@H]1CO)[C@@H]1O)=O)C", from = "smiles", to = "inchi", apikey = apikey)
[1] "InChI=1/C18H30O9/c1-8(2)15(21)25-13-12(20)11(7-19)24-18(27-17(23)10(5)6)14(13)26-16(22)9(3)4/h8-14,18-20H,7H2,1-6H3/t11-,12-,13+,14-,18-/m1/s1"

The function can convert between multiple identifiers, but not all conversions are supported through the new APIs. The list of supported conversions can be found in the function documentation. Does this answer your question?

[korseby]

Thanks. It just would have been great to find some documentation on this. Anyway. This fixes the issue. :)