Scripts.DatabankLib

Subfolders

• Scripts.DatabankLib.settings

Python files

• Scripts.DatabankLib.analyze module
• Scripts.DatabankLib.analyze_nmrpca module
• Scripts.DatabankLib.core module
• Scripts.DatabankLib.databankLibrary module
• Scripts.DatabankLib.databankio module
• Scripts.DatabankLib.databankop module
• Scripts.DatabankLib.form_factor module
• Scripts.DatabankLib.jpyroutines module
• Scripts.DatabankLib.jsonEncoders module
• Scripts.DatabankLib.openmm_parser module
• Scripts.DatabankLib.plottings module
• Scripts.DatabankLib.quality module
• Scripts.DatabankLib.utils module

Module contents

For now we just need to declare this folder to be package. TODO: organize proper package structure

Scripts.DatabankLib.NMLDB_ROOT_PATH: str = '/__w/Databank/Databank'

Path to the project root

Scripts.DatabankLib.NMLDB_DATA_PATH: str = '/__w/Databank/Databank/Data'

Path to the project data folder

Scripts.DatabankLib.NMLDB_SIMU_PATH: str = '/__w/Databank/Databank/Data/Simulations'

Path to the project simulations folder

Scripts.DatabankLib.NMLDB_MOL_PATH: str = '/__w/Databank/Databank/Data/Molecules'

Path to the project molecules folder

Scripts.DatabankLib.NMLDB_EXP_PATH: str = '/__w/Databank/Databank/Data/experiments'

Path to the project experiments folder

Scripts.DatabankLib.RCODE_SKIPPED: int = 0

calculation skipped

Type:

Success code 0

Scripts.DatabankLib.RCODE_COMPUTED: int = 1

calculation successful

Type:

Success code 1

Scripts.DatabankLib.RCODE_ERROR: int = 2

calculation failed

Type:

Success code 2