include mapping to find cg sims, include particle and molecule names …

[jkalayan]

…as defined in a sim

Summary

• Coarse grained simulations are now mapped to the toptraj parser in the biosim-extractor.
• Molecule names and the list of constituents in the molecule are included as new slots, this will allow for clarity between molecule types/IDs that rdkit cannot find a molecular formula/SMILES for, like for coarse-grained systems.
• Systems that contain more than 20 molecule types fail validation, this value is increased to 200 molecule types.