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Allow PDBWriter (and similar) to write record_types #1753
(@richardjgowers edit:) Following #1762 we now read the record type (ATOM/HETATM) of each atom. Now we need to make the PDBWriter (and PQR/PDBQT) write these records when found, otherwise defaulting to a sensible value.
I have a gro file which contains a ligand and I want to write it out as a pdb file. In the new pdb file can the ligand has a Record type of HETATOM instead of ATOM?
@kain88-de It seems not.
So what we could do is add this as a TopologyAttr and read/write it as you'd expect…
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