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  • pdbe
  • Issues

  • Open 20
  • Closed 43
  • All 63
  • Priority Created date Updated date Milestone due date Due date Popularity Label priority Manual Title Weight Blocking
  • Ring MatPlotLib code causes crash in Linux.
    ccdutils#46 · created May 08, 2018 by Oliver Smart
    • CLOSED
    • 3
    updated May 08, 2018
  • Working with unknown/general elements
    ccdutils#45 · created Apr 18, 2018 by Lukas Pravda
    • CLOSED
    • 2
    updated Nov 22, 2018
  • Problem with subgraph matching in RDkit
    ccdutils#44 · created Apr 18, 2018 by Lukas Pravda
    • CLOSED
    • 1
    updated Oct 11, 2018
  • Present sanitization process 'overengineers' certain compounds
    ccdutils#43 · created Apr 18, 2018 by Lukas Pravda
    • CLOSED
    • 2
    updated Dec 19, 2018
  • Method duplicitation in the file test_process_components_cif_cli.py
    ccdutils#42 · created Apr 05, 2018 by Ijaz Ahmad   refactor ccd_utils with better class structure.
    • CLOSED
    • 2
    updated May 10, 2018
  • Get process_components_cif_cli working in refactoring branch
    ccdutils#41 · created Mar 31, 2018 by Oliver Smart   refactor ccd_utils with better class structure.   To Do
    • CLOSED
    • 1
    updated Oct 13, 2018
  • Docstring format and automatic python API documenation generation
    ccdutils#40 · created Mar 28, 2018 by Oliver Smart   refactor ccd_utils with better class structure.   Doing needs review
    • CLOSED
    • 9
    updated Apr 18, 2018
  • Agree coding standards
    ccdutils#39 · created Mar 28, 2018 by Oliver Smart   refactor ccd_utils with better class structure.
    • CLOSED
    • 3
    updated Jun 01, 2018
  • Add process_components_cif script to back refactoring branch in stub form
    ccdutils#38 · created Mar 28, 2018 by Oliver Smart   refactor ccd_utils with better class structure.
    • CLOSED
    • 4
    updated Mar 31, 2018
  • Create unit tests for new refactoring branch
    ccdutils#37 · created Mar 26, 2018 by Oliver Smart   refactor ccd_utils with better class structure.   Doing
    • 8
    updated May 22, 2018
  • Deal with issues using the CifFile parser
    ccdutils#35 · created Nov 05, 2017 by Oliver Smart
    • 2
    updated Nov 05, 2017
  • fragment searching library: check current fragments and add any new   0 of 5 tasks completed
    ccdutils#33 · created Oct 02, 2017 by Oliver Smart   PDBeChem Backend Processing: get into preproduction   To Do
    • 0
    updated Oct 17, 2017
  • write a document about porphryin remediation
    ccdutils#32 · created Sep 29, 2017 by Oliver Smart   PDBeChem Backend Processing: get into preproduction   proposals
    • 1
    updated Sep 29, 2017
  • Produce images of named fragments
    ccdutils#31 · created Sep 28, 2017 by Oliver Smart   PDBeChem Backend Processing: get into preproduction   proposals
    • 0
    updated Oct 01, 2017
  • Agree exact aims for the project and timecourse
    ccdutils#30 · created Sep 28, 2017 by Oliver Smart   PDBeChem Backend Processing: get into preproduction   To Do
    • 0
    updated Sep 28, 2017
  • Document the existing chemistry-related release processes
    ccdutils#29 · created Sep 28, 2017 by Oliver Smart   PDBeChem Backend Processing: get into preproduction   To Do
    • 0
    updated Sep 28, 2017
  • process_components_cif separate out functionality to split into individual cif
    ccdutils#28 · created Sep 27, 2017 by Oliver Smart   PDBeChem Backend Processing: get into preproduction   proposals
    • 0
    updated Sep 28, 2017
  • process_components_cif improve logging output with a summary at the end of the run.
    ccdutils#27 · created Sep 27, 2017 by Oliver Smart   PDBeChem Backend Processing: get into preproduction   proposals
    • 0
    updated Sep 28, 2017
  • create svg with "image not available" for ligand where image cannot be generated
    ccdutils#26 · created Sep 27, 2017 by Oliver Smart   PDBeChem Backend Processing: get into preproduction   proposals
    • CLOSED
    • 1
    updated Oct 13, 2018
  • Rethink on 2D chemical diagram images
    ccdutils#25 · created Sep 19, 2017 by Oliver Smart   Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version
    • CLOSED
    • 3
    updated Sep 20, 2017
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