This page is a quick-start guide that helps you get started with the Chemical Terms language:
Let's see how to calculate some basic properties of aspririn.
The applied Chemical Terms expressions are as follows:
The Chemical Terms expressions can also be used to filter molecules for which the investigated properties can be calculated prior to filtering.
We list here two simple rules. The first one defines that the mass of the compounds should be less than 500, whereas the second one states that the logP should be not greater than 5.
The defined filtering conditions may be linked by logical operators.
For example, to specify that the calculated log P of a compound is between -0.4 and 5.6 and the molecular weight is between 160 and 480, the following expression should be formulated:
logP>=-0.4 AND logP<=5.6 AND mass>=160 AND mass<=480
Both properties should be included twice as two conditions were defined for each property.
Other logical operators such as OR, NOT can be used analogous to AND.