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 would like to generate names for this molecule:

    images/download/attachments/1806546/aspirin.jpg
    
    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 would like to calculate the logP and logD of the aspirine. To do this we use the following function:

    
    logP()

    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:

    
    logD('7.4')

    The result in this case will be -2.29 .

    Charge

    As a third example we would like to calculate the partial charges of the aspirine molecule. To do this we use the following function:

    
    charge()

    The calculation returns the following numbers:

    0,02;0,16;-0,25;-0,14;0,05;-0;-0,03;-0,05;0;0,03;0,1;-0,22;-0,26