NMRlipids databank API functions

The functions that help analyzing data in the NMRlipids databank are described here. These functions are located in Databank/Scripts/DatabankLib/databankLibrary.py. To get started using these functions, first create the folder where you want to work

mkdir NMRlipids/
cd NMRlipids

then clone the NMRlipids databank git into this folder

git clone https://github.com/NMRLipids/Databank.git
cd Databank
pip install -e .

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 a 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 User input and content of README.yaml files. 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 functions available to analyze the simulations can be found here

More information on initializing the databank and related information can be found on the DatabankLib.core page.