catch edge cases for no mol smiles provided

TRI-AMDD / htp_md

Shared repo for trajectory analysis and infrastructure development

MIT License

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Closed HakyungKwon-TRI closed 2 years ago

HakyungKwon-TRI commented 2 years ago

This PR catches some trajectories that fail the pipeline flow by not having any mol smiles provided (in this case, predictions are skipped).