Write pdb files for PDB CCD
Edited by Oliver Smart
- See #3 (closed) for sdf files
- in addition we need method to write old style PDB format files.
- 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.