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Find an unique string-based representation for QD cores #14

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BvB93 opened this issue Mar 6, 2019 · 0 comments
Open

Find an unique string-based representation for QD cores #14

BvB93 opened this issue Mar 6, 2019 · 0 comments
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enhancement New feature or request

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BvB93 commented Mar 6, 2019

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 BvB93 added the enhancement New feature or request label Mar 6, 2019
@BvB93 BvB93 self-assigned this Mar 6, 2019
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