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* Add a script for calculating chiral descriptors to Contrib * Revise chiral descriptor code based on comments of the pull request, add tests
This directory contains a script to calculate 2D chiral descriptors. All details can be found in the following publication: Schneider, N.; Lewis, R. A.; Fechner N.; Ertl, P. Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity. ChemMedChem, 2018, DOI: 10.1002/cmdc.201700798 In the supporting information of this publication Jupyter notebooks can be found in which these descriptors were used to build predictive models. The approach requires RDKit (www.rdkit.org) to be installed and properly configured.