py-mmcif_demo

Demo using mmcif parser to parse PDBx/mmCIF-format files in the Protein Data Bank

Demo code works under python3 only. Before running the demo, please install 'mmcif' package with pip install or from https://github.com/rcsb/py-mmcif

1. "parseSimple.py" demonstrates the simplest coding for using mmcif parser with step-by-step explanation
2. "downloadFile.py" is a utility to download mmCIF-format file for coordinates, ligand definition, and validation report files
3. "parseLigandOfInterestSimple.py" demos cross-category mapping to find Ligand Of Interest (LOI) within a coordinates file
4. "parsePdbx.py" constructs a class for parsing coordinates file
5. "parseCcd.py" constructs a class for parsing ligand definition file
6. "parseVal.py" constructs a class for parsing validation file
7. "checkLOI.py" uses the above classes to do cross-file parsing and mapping to find information for LOI
8. "sortBySource.py" demos parsing source of polymer from coordinates file, and find the human proteins