Issues · pdbe / ccdutils · GitLab

Improve CIF export

#48 · created Apr 09, 2019 by Lukas Pravda
- CLOSED
- 1
updated Jun 27, 2019
Add bond information to the component annotation json file

#50 · created Apr 09, 2019 by Lukas Pravda
- CLOSED
- 1
updated May 20, 2019
Fix collision bond detection when bonds are completelly overlapping

#47 · created Apr 09, 2019 by Lukas Pravda
- CLOSED
- 0
updated Apr 10, 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
Present sanitization process 'overengineers' certain compounds

#43 · created Apr 18, 2018 by Lukas Pravda
- CLOSED
- 2
updated Dec 19, 2018
Working with unknown/general elements

#45 · created Apr 18, 2018 by Lukas Pravda
- CLOSED
- 2
updated Nov 22, 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
create svg with "image not available" for ligand where image cannot be generated

#26 · created Sep 27, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction proposals
- CLOSED
- 1
updated Oct 13, 2018
PDBeChem ftp Output: Supply divided directory

#23 · created Sep 08, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction proposals
- CLOSED
- 1
updated Oct 13, 2018
Problem with subgraph matching in RDkit

#44 · created Apr 18, 2018 by Lukas Pravda
- CLOSED
- 1
updated Oct 11, 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
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
Ring MatPlotLib code causes crash in Linux.

#46 · created May 08, 2018 by Oliver Smart
- CLOSED
- 3
updated May 08, 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
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
Use RDKit to write sdf file for PDB CCD 4 of 4 tasks completed

#3 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version Qi project development
- CLOSED
- 5
updated Mar 28, 2018
Class to parse PDB chemical component cif definitions: initial version

#1 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version development
- CLOSED
- 1
updated Mar 28, 2018
improve fragment searching method & library 7 of 10 tasks completed

#24 · created Sep 14, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction
- CLOSED
- 17
updated Oct 02, 2017
Write 2D images of PDB CCD molecule

#6 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version Qi project development
- CLOSED
- 11
updated Oct 01, 2017
Handling heme

#5 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version bug
- CLOSED
- 16
updated Sep 29, 2017