Joshua Soon

Wow this worked perfectly, thank you for your help!:)

Actually my intended purpose is to pipe the written PDB file into [PDBfixer](https://github.com/openmm/pdbfixer) to build missing residues and relax the structure for downstream molecular modelling (docking & MD). But PDBfixer...

When PDB fixer selects these residue altlocs, does it do so based on highest occupancy or just the first occurrence?

> @JSLJ23 The following is not a solution to openbabel, however suggests a bypass relying on RDKit. Based on `xyz2mol` by the Jensen group, I forked [xyz2mol_b](https://github.com/nbehrnd/xyz2mol_b) which is capable...

Hi developers of Allegro, any updates on this? I am looking to run it within Gromacs and/or OpenMM as well.