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Fix Latex?
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_includes/head.html

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_posts/2025-01-27-matching_molecular_series.md

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In that same step, we also compute the cRMSD (a metric proposed by [Ehmki and Kramer](https://pubs.acs.org/doi/10.1021/acs.jcim.6b00709) to track the similarity between the two series) between the potency vectors of the reference and query series.
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It's computed as follows and provides an indication of how well trends align between the two series:
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\text{cRMSD} = \sqrt{\frac{1}{n} \sum_{i=1}^{n} \left[ (x_i - \bar{x}) - (y_i - \bar{y}) \right]^2}
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We also track fragments in common and the potencies in both assay sets, here by casting them to a string and joining them with a pipe character.
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Finally, we left join the reference and query datasets again on their fragment smiles, but select only those where the query fragment is missing: this set of un-matched fragments will contain - among other things - our new R-groups

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