Repository for files related to DEREP-NP dereplication database

Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.

an alternative pdf export of an array of computed properties by DataWarrior

retrieve low-energy conformers generated by DataWarrior

A concept study to retrieve at least some of the .cif-relevant data from structurefinder's .sqlite database file.

sort DataWarrior clusters and relabel their molecules accordingly