/parse_xchemdb

Parsing XChem Database for Refienement Information

Primary LanguageJupyter Notebook

Maintainability

Parse XChem Database

Parsing the postgres XChem database: https://github.com/xchem/pipeline from Diamond Light Source for summary statistics, and rerunning of refinements to explore occupancy refinement

Requirements

Running the pipeline

Luigi_parsing.py should be run to initiate the pipeline.