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pdbe
Issues

Open 20
Closed 43
All 63

Priority Created date Last updated Milestone due date Due date Popularity Label priority Manual Weight Blocking

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
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
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
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
PDBeChem ftp Output: Supply divided directory

ccdutils#23 · created Sep 08, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction proposals
- CLOSED
- 1
updated Oct 13, 2018
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
Deal with issues using the CifFile parser

ccdutils#35 · created Nov 05, 2017 by Oliver Smart
- 2
updated Nov 05, 2017
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
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
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
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
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
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
Present sanitization process 'overengineers' certain compounds

ccdutils#43 · created Apr 18, 2018 by Lukas Pravda
- CLOSED
- 2
updated Dec 19, 2018
Problem with subgraph matching in RDkit

ccdutils#44 · created Apr 18, 2018 by Lukas Pravda
- CLOSED
- 1
updated Oct 11, 2018
Working with unknown/general elements

ccdutils#45 · created Apr 18, 2018 by Lukas Pravda
- CLOSED
- 2
updated Nov 22, 2018
Ring MatPlotLib code causes crash in Linux.

ccdutils#46 · created May 08, 2018 by Oliver Smart
- CLOSED
- 3
updated May 08, 2018
Fix collision bond detection when bonds are completelly overlapping

ccdutils#47 · created Apr 09, 2019 by Lukas Pravda
- CLOSED
- 0
updated Apr 10, 2019
Improve CIF export

ccdutils#48 · created Apr 09, 2019 by Lukas Pravda
- CLOSED
- 1
updated Jun 27, 2019
inspect changes to non-inchiable inchi generation

ccdutils#49 · created Apr 09, 2019 by Lukas Pravda
- 0
updated Apr 09, 2019

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