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Necessary enhancements of ParmEd to suit BAC requirements #59
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Required enhancements to Parmed:
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Add to create_dataframe in https://github.com/ParmEd/ParmEd/blob/master/parmed/utils/pandautils.py: Now available in: |
Edit parse in https://github.com/ParmEd/ParmEd/blob/master/parmed/formats/pdb.py to add metadata |
My idea is to use this thread to discuss changes needed and whether to add to code in Parmed or in BAC2. All new additions to dataframe output should be added to UCL-CCS/ParmEd#5 |
We need to decide if we can build on Parmed or need to roll our own tools.
I'll develop a list of target proteins and their issues on the wiki
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