Starting from a SMILES string of a given molecule, we embed min(1 + 3 • n rot , 20) conformers using RDKit, where n rot is the number of rotatable bonds. Each conformer then undergoes a geometry optimization using the Merck molecular force field (MMFF, version MMFF94s) implemented in RDKit. This allows us to extract the lowest energy conformer for which we calculate charge model 5 (CM5) atomic charges by running a single point calculation using GFN1-xTB as implemented in the open source semiempirical software package xtb. The nucleophilic and electrophilic atomic sites are then found by matching a set of SMARTS patterns using RDKit. All of the SMARTS patterns for the nucleophilic and electrophilic atomic sites are provided in the associated GitHub repository.