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Rapid Automated Processing of X-ray Data
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README.md

RAPD

A package for automated indexing, strategy, integration, analysis, & structure solution of macromolecular crystallographic data.

Currently we are building out capabilities to the commandline and adding detectors to the software.

Current commands:

  • analyze - analyze an MX data set and perform pdbquery
  • get_cif - get a CIF file from the PDB by 4-character code
  • get_pdb - get a PDB file from the PDB by 4-character code
  • hdf5_to_cbf - convert hdf5 files to CBF
  • index - index MX data and calculate data collection strategies
  • integrate - integrate MX data
  • pdbquery - compare data to input structures, common contaminants, or structures in the PDB with similar unit cell parameters

Developer commands:

  • generate - create new RAPD templated files
  • print_detector - print image file information
  • python - python CLI with full RAPD imports available
  • test - test runnner for RAPD project
  • version - prints the current installed RAPD version
  • xds_to_dict - transforms an XDS.INP to a python dict for including in RAPD detector file

Current site detectors supported (more are coming):

  • APS

    • aps_gmca_dectris_eiger16m
    • lscat_dectris_eiger9m
    • lscat_rayonix_mx300
    • necat_dectris_eiger16m
    • necat_dectris_pilatus6mf
    • sercat_rayonix_mx300hs
  • UCLA

    • ucla_rigaku_raxisivpp

For instructions on installation and setup, see install/README.md

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