rcdk (version 3.1.8.1)

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)
get.volume(molecule)

Arguments

molecule

A jObjRef representing an IAtomContainer object

Value

• Single numeric value representing TPSA, ALogP, XLogP or molecular volume.

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.

The molecular volume is calculated using a group contribution method rather than the an analytical method. This allows to avoid the use of 3D structures.

See Also

eval.desc