smiles2mass {RMassBank} | R Documentation |
Uses a SMILES-String to calculate the mass using rcdk-integrated functions.
smiles2mass(SMILES)
SMILES |
A String-object representing a SMILES |
The calculated mass of the given SMILES-Formula
Erik Mueller
## Not run: smiles2mass("CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1") ## End(Not run)