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rcdk (version 2.9.21)

get.tpsa: Commonly Used Molecular Descriptors

Description

These methods will return the value for the corresponding descriptors. While they can always be evaluated using eval.desc, they are common enough that separate functions are provided.

Usage

get.tpsa(molecule)
get.alogp(molecule)
get.xlogp(molecule)

Arguments

molecule
A jObjRef representing an IAtomContainer object

Value

  • Single numeric value representing TPSA, ALogP or XLogP

Details

It's important to note that ALogP and XLogP assumes that the molecule has explicit hydrogens. If the molecule is read from an SD file, explicit H's are usually present. On the other hand, if the molecule is obtained from a SMILES, explicit hydrogens must be added.

See Also

eval.desc