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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Improve the mapping of atom names #234

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 3 years ago

Replace the messy general_atom_types2 and factor it out to a text file. Then, read mapping into this format: GAFF = { 'C': {'CA', 'CB'} }

GAFF2 = { 'C': {'CA', 'CB'} }

general_atom_types = GAFF1 + GAFF2 + ...