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UnixJunkie / chemoinfo_recipes

Command line recipes for the working chemoinformatician
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methyl scan; sodium scan; alcohol scan #4

Closed UnixJunkie closed 5 years ago

UnixJunkie commented 5 years ago

Sodium scan was mentioned in a recent paper by Sheridan (one way to delete the contribution of one heavy atom from the molecular encoding; provided that Na was not present in any molecule from the training set).

Sheridan, R. P. (2019). Interpretation of QSAR Models By Coloring Atoms According to Changes in Predicted Activity: How Robust Is It?. Journal of chemical information and modeling.

UnixJunkie commented 5 years ago

don't know some tools for this yet but might create one soon

UnixJunkie commented 5 years ago

will be added to molenc