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Necessary enhancements of ParmEd to suit BAC requirements #59

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dww100 opened this issue Jan 3, 2018 · 5 comments
Closed

Necessary enhancements of ParmEd to suit BAC requirements #59

dww100 opened this issue Jan 3, 2018 · 5 comments

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@dww100
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dww100 commented Jan 3, 2018

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

@dww100
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dww100 commented Jan 4, 2018

Required enhancements to Parmed:

  1. Read additional metadata from PDB/cif (sequence, BIOMT, SSBOND) [Moved to Obtain information for building from PDB header #65]
  2. Add insertion code to dataframe created from structure
  3. Convenience functions for chain/segid selections

@dww100
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dww100 commented Jan 4, 2018

Add to create_dataframe in https://github.com/ParmEd/ParmEd/blob/master/parmed/utils/pandautils.py:
ret['insertion'] = [atom.residue.insertion_code for atom in atoms]

Now available in:
https://github.com/UCL-CCS/ParmEd/tree/bacbuilder

@dww100
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dww100 commented Jan 4, 2018

Edit parse in https://github.com/ParmEd/ParmEd/blob/master/parmed/formats/pdb.py to add metadata

@dww100 dww100 changed the title Design of BAC Builder Necessary enhancements of ParmEd to suit builder requirements May 24, 2018
@dww100 dww100 changed the title Necessary enhancements of ParmEd to suit builder requirements Necessary enhancements of ParmEd to suit BAC requirements May 24, 2018
@dww100
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dww100 commented May 24, 2018

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

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dww100 commented May 24, 2018

Header information separated into #65
Convenience functions into #66

@dww100 dww100 closed this as completed Feb 13, 2019
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