Here we show how to calculate basic properties of molecules using Chemical Terms. The generation of the following three properties will be demonstrated:
We would like to generate names for this molecule:
This function returns the preferred IUPAC name of the molecule: 2-(acetyloxy)benzoic acid .
According to this function, our example molecule is the well-known aspirin .
We would like to calculate the logP and logD of the aspirine. To do this we use the following function:
The calculation returns 1.24 as the logP of the input molecule.
Then to calculate the logD on physiological pH we use the following Chemical Terms function:
The result in this case will be -2.29 .
As a third example we would like to calculate the partial charges of the aspirine molecule. To do this we use the following function:
The calculation returns the following numbers: