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Python Macro Scripts

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.

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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.

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Synthetic TOCSY Macro

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

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Simple HSQC +2xIPAP peak assign macro v2

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

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Export XPLOR distance restraints

Export a CCPN distance restraint list as an XPLOR file

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Renumber chain sequence

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

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Joren Retel macros

Macros written by Joren Retel (available on his GitHub page)

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