datawarrior

There are 0 repository under datawarrior topic.

clzani / DEREP-NP
Repository for files related to DEREP-NP dereplication database
database datawarrior derep-np dereplication hsqc knime mass-spectrometry medicinal-plants natural-products nmr-spectroscopy structure-elucidation substructure unpd
3
nbehrnd / datawarrior_saturate_Murcko_scaffolds
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
datawarrior murcko openbabel python scaffold similarity substructure
Language:Python 2
nbehrnd / datawarrior_clustersort
sort DataWarrior clusters and relabel their molecules accordingly
datawarrior python
Language:Python
nbehrnd / datawarrior_conformer_filter
retrieve low-energy conformers generated by DataWarrior
datawarrior python
Language:Python
nbehrnd / datawarrior_pdf_export
an alternative pdf export of an array of computed properties by DataWarrior
python openpyxl datawarrior
Language:Python
nbehrnd / structurfinder_cif_export
A concept study to retrieve at least some of the .cif-relevant data from structurefinder's .sqlite database file.
python cif datawarrior structurefinder
Language:Python

clzani / DEREP-NP