Fix issue #348 #349
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Fix issue #348 #349
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This PR closes #348 by using direct conversion to/from and RDKit format intermediate for parameterisation with OpenFF. This avoids issues using intermediate file formats, e.g. PDB or SDF. We first convert from SIre/BioSimSpace to RDKit, then create an OpenFF molecule directly from this using the
Molecule.from_rdkit()functionality.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]