Chemical Terms integration

This manual gives you a walk-through on how to integrate services into the Chemical Terms language.

• Introduction

Introduction

chemicalterms is a language developed by ChemAxon for evaluating chemical and mathematical expressions. Integration of services into the Chemical Terms language is straightforward as services accessible in MarvinSketch will also be available in Chemical Terms as well without any further step needed. The name or the alias of the service can be used as a Chemical Terms function.

The following example shows the evaluation of the Hellomolecule and the MMS services as Chemical Terms functions.

Fig. 1 Evaluating the two example functions discussed earlier

Built-in and service (external) calculations can be used at the same time. In the following example we use the built-in atomCount calculation and the CountAtomsPHP servicecalculation:

Fig. 2 Using built-in and external services at the same time in Chemical Terms

The Chemical Terms evaluator function can also be used for filtering. In the following example we filter out molecules that have less than 2 microspecies from a library:

Fig. 3 Filtering example using the MSCount function