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Find an unique string-based representation for QD cores

Open BvB93 opened this issue 6 years ago • 0 comments

Currently all ligands are represented by a unique SMILES string, try to find a similar unique identifier for the cores. More specifically, find a solution for cores with ill-defined connectivity.

In the mean time, the molecular formula is used.

BvB93 avatar Mar 06 '19 14:03 BvB93