Basic Calculations

Here we show how to calculate basic properties of molecules using Chemical Terms. The generation of the following three properties will be demonstrated:

Naming

We generate the names of this molecule:

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aspirin.png

name()

This function returns the preferred IUPAC name of the molecule: 2-(acetyloxy)benzoic acid.

traditionalName()

According to this function, our example molecule is the well-known aspirin.

Partitioning

We calculate the logP and logD of this molecule:

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captopril.png

logP()

The calculation returns 0.73 as the logP of the input molecule.

Then we calculate the logD on physiological pH:

logD('7.4')

The result is -2.42.

Charge

We compute charge for each atom in the given molecule:

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charge()

The calculation returns the following numbers: 0; -0.15; -0.15; -0.15; -0.15; -0.15; 0; -0.15