Getting started

The functions that help analyzing data in the NMRlipids databank are described here. These functions are located in the DatabankLib module. To get started using these functions, first set up the package and initialize the databank:

pip install nmrlipids_databank
nml_initialize_data toy
source databank_env.rc

“Toy” is a small test databank which is useful for testing and learning the package. You can then start to work with the template or write a code from the scratch. The minimum python code to intialize NMRlipids databank is

import DatabankLib
from DatabankLib.core import initialize_databank

systems = initialize_databank()

After running this, systems is an instance of DatabankLib.core.SystemsCollection which works like a list but with added functionality and contains dictionaries where each dictionary is a simulation in the NMRlipids databank. A simulation dictionary contains the content of the README.yaml for that simulation. The content of README.yaml files is described in Simulation metadata. systems can be then used to loop over all simulations:

for system in systems:
    print(system)

Examples on analyses over NMRlipids databank can be found from the template and codes used to analyze the results for the NMRlipids databank manuscript.

The core functionality of the DatabankLib including initializing the databank and the definition of main data models is provided by DatabankLib.core. Some useful functions for analysis of the simulations can be found in the DatabankLib.databankLibrary module.

• Examples and tutorials