datawarrior

There are 0 repository under datawarrior topic.

• clzani / DEREP-NP

  Repository for files related to DEREP-NP dereplication database

  dereplicationsubstructurederep-npdatabasenmr-spectroscopymass-spectrometryhsqcnatural-productsstructure-elucidationmedicinal-plantsunpddatawarriorknime
  4

• nbehrnd / datawarrior_saturate_Murcko_scaffolds

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

  pythonsimilaritymurckoopenbabeldatawarriorsubstructurescaffold
  Language:Python 2

• nbehrnd / datawarrior_clustersort

  sort DataWarrior clusters and relabel their molecules accordingly

  datawarriorpython
  Language:Python

• nbehrnd / datawarrior_conformer_filter

  retrieve low-energy conformers generated by DataWarrior

  datawarriorpython
  Language:Python

• nbehrnd / datawarrior_pdf_export

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

  pythonopenpyxldatawarrior
  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.

  pythoncifdatawarriorstructurefinder
  Language:Python