Generates the following descriptors:
"cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey",
"logP", "MR", "MW", "nF", "s", "smarts", "title", "TPSA".
Usage
prop_OB(obmolRefs)
Arguments
obmolRefs
A list of OBMol references ( of class '_p_OpenBabel__OBMol') representing the molecules to
compute properites for. If you have your molecules in string format, you can create a list
of OBMol references using the forEachMol function, see the example.
Value
Returns a data frame with the following OpenBabel descriptors:
"cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey",
"logP", "MR", "MW", "nF", "s", "smarts", "title", "TPSA".