Useful scripts

For example Python scripts to do basic Python API level coding, see the following files:

• Loading an existing CCPN project: loadProject.py.
  
  
• Creating a molecular system: createMolecularSystem.py.
  
  

For example Python scripts to do import/export, see the following files:

• Import of a FASTA sequence: importSequenceFile.py.
  
  
• Conversion of NMRVIEW to XEASY: convertNmrView2XEasy.py.
  
  
• Conversion of CNS coordinate files to PDB-like files: convertCns2Pdb.py.
  
  
• Import of a CNS distance constraint list: importCnsConstraints.py.
  

Listed below are scripts that are useful in NMR. They work directly on the data inside the data model and can be run as Python scripts or accessed via the FormatConverter.

• CleanConstraints: A script to 'clean up' constraint list (i.e. remove duplicates, ...).
  (for information on the Python code click here)
  
  
• makeChemShiftsFromPeakLists: A script to generate a chemical shift list from a (set of) peak list(s).
  (for information on the Python code click here)
  
  
• writeBmrbChemShiftDeposition: A script to write out a BMRB chemical shift deposition file.
  (for information on the Python code click here)
  
  
• Check stereo status prochirals (GUI only!): A GUI interface window that allows the user to change the stereospecific assignment state of prochiral groups in the data model.
  (for information on the Python code click here)
  
  
• writeMappingFile: A script to write out the mapping between resonances and atoms after running linkResonances.
  (for information on the Python code click here)