Fix issue #332 #333
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Fix issue #332 #333
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Backport fix from PR #333 into main
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This PR closes #332 by relaxing the constraint on the alignment of single atom mappings, i.e. they no longer need to involve an ion. The original bug was caused by the mapping having too few degrees of freedom, not the molecule itself.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]