Python Macros

A list of Python scripts that add extra functionality to CcpNmr Anlaysis

Shift Differences to B-factor macro

Python macro for CcpNmr Analysis to set the B-factor attributes of a PDB format structure to shift differences.

SetBfactorFromShiftDiff.py

Assign Closest Metabolite Peak

Example Python script to automatically assign a query peak list, representing a sample with a mixture of metabolites, using reference metabolite assignments from the CCPN Metabolomics Project.

AssignMetabolites.py

Synthetic TOCSY Macro

A Python macro script for CcpNmr Analysis to generate synthetic HH TOCSY peak lists given 13CHSQC assignments

MakeTocsyFromHsqc.py

Simple HSQC +2xIPAP peak assign macro v2

Adapted from Graham Ball's ipap-ass.py file to work with the latest v2 Analysis

IpapAssignV2.py

Export XPLOR distance restraints

Export a CCPN distance restraint list as an XPLOR file

ExportXplorDists.py

Renumber chain sequence

Renumber the seqCodes in a chain optionally allowing 0 to be skipped

RenumberChainSeqCodes.py

Joren Retel macros

Macros written by Joren Retel, available on his GitHub page