Input structure for molecular data

In this section we will introduce the molecular data structure used as input in the HQS NMR Tool. It involves:

• Chemical name and molecular formula
• Chemical structures
• Conditions of the experiment/simulation
• NMR parameters

Some groups of molecules are already included in our internal data sets. In addition external data can be employed for setting up an NMR calculation.

In the following, the Pydantic classes related to molecular data as well as how to provide external data will be explained.

• Molecular data
• Data sets
• Text input