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                                            chr-szogun

Add Ligand Bond Order Information to PDB output

We noticed that the ligand bond order is not retained in the boltz PDB output, as noted in a related issue for the mmCIF output (https://github.com/jwohlwend/boltz/issues/49). By changing the PDB...

Update PDB writer to retain ligand bond order

By using the bond type information, the bond order of the ligand can be retained for the PDB writer by changing the CONECT writer section: CONECT 1 2 becomes CONECT...