Issues · pdbe / ccdutils · GitLab

Overengineered images

#52 · created Jun 27, 2019 by Lukas Pravda
- 0
updated Jun 27, 2019
have a look at the SVGs generated if anything has changed with the new release.

#51 · created Apr 09, 2019 by Lukas Pravda
- CLOSED
- 0
updated Apr 10, 2019
Add bond information to the component annotation json file

#50 · created Apr 09, 2019 by Lukas Pravda
- CLOSED
- 1
updated May 20, 2019
inspect changes to non-inchiable inchi generation

#49 · created Apr 09, 2019 by Lukas Pravda
- 0
updated Apr 09, 2019
Improve CIF export

#48 · created Apr 09, 2019 by Lukas Pravda
- CLOSED
- 1
updated Jun 27, 2019
Fix collision bond detection when bonds are completelly overlapping

#47 · created Apr 09, 2019 by Lukas Pravda
- CLOSED
- 0
updated Apr 10, 2019
Ring MatPlotLib code causes crash in Linux.

#46 · created May 08, 2018 by Oliver Smart
- CLOSED
- 3
updated May 08, 2018
Working with unknown/general elements

#45 · created Apr 18, 2018 by Lukas Pravda
- CLOSED
- 2
updated Nov 22, 2018
Problem with subgraph matching in RDkit

#44 · created Apr 18, 2018 by Lukas Pravda
- CLOSED
- 1
updated Oct 11, 2018
Present sanitization process 'overengineers' certain compounds

#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

#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

#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

#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

#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

#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

#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

#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

#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

#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

#31 · created Sep 28, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction proposals
- 0
updated Oct 01, 2017

Prev
1
2
3
Next