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  • pdbepdbe
  • ccdutilsccdutils
  • Issues
  • #4
Closed
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Issue created May 29, 2017 by Oliver Smart@oliver_smartMaintainer

Write pdb files for PDB CCD

What

  • See #3 (closed) for sdf files
  • in addition we need method to write old style PDB format files.

How

  • RDKit includes code to write PDB files
  • Note that it is important the PDB files produce are well formed with correct atom names and residue names.
  • In addition the occupancy and temperature factors should be well formed.
  • probably also neccessary to include dummy CRYST1 card
  • Testing should include comparison to existing files at PDBeChem as well as loading in coot, pymol, litemol.
Edited May 29, 2017 by Oliver Smart
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