Support .prep and .ac file as source of the charges

UCL-CCS / TIES

Topology Superimposition based on joint graph traversal

MIT License

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Closed bieniekmateusz closed 3 years ago

bieniekmateusz commented 4 years ago

As requested by Agastya

bieniekmateusz commented 3 years ago

An unofficial support for .ac support was added. However, prep does not contain the bond information which are needed.