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6 public repositories
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Repository for files related to DEREP-NP dereplication database
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
Updated
Mar 27, 2024
Python
retrieve low-energy conformers generated by DataWarrior
Updated
Jun 7, 2023
Python
an alternative pdf export of an array of computed properties by DataWarrior
Updated
May 12, 2020
Python
sort DataWarrior clusters and relabel their molecules accordingly
Updated
May 27, 2023
Python
A concept study to retrieve at least some of the .cif-relevant data from structurefinder's .sqlite database file.
Updated
May 11, 2020
Python
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