Issues · pdbe / ccdutils · GitLab

Overengineered images

#52 · created Jun 27, 2019 by Lukas Pravda
- 0
updated Jun 27, 2019
inspect changes to non-inchiable inchi generation

#49 · created Apr 09, 2019 by Lukas Pravda
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updated Apr 09, 2019
Create unit tests for new refactoring branch

#37 · created Mar 26, 2018 by Oliver Smart refactor ccd_utils with better class structure. Doing
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updated May 22, 2018
Deal with issues using the CifFile parser

#35 · created Nov 05, 2017 by Oliver Smart
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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
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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
Agree exact aims for the project and timecourse

#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

#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

#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.

#27 · created Sep 27, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction proposals
- 0
updated Sep 28, 2017
chem.xml add useful rdkit descriptors like number of rotatable bonds

#22 · created Aug 29, 2017 by Oliver Smart
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updated Nov 22, 2018
Proof of concept: Mogul report on PDB-CCD ideal coordinates

#20 · created Jul 13, 2017 by Oliver Smart development
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updated Nov 18, 2017
Develop utility command line script to read single cif and write coordinate files/images etc.

#19 · created Jun 07, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction Shelved development started
- 4
updated Sep 27, 2017
Write CML files: *needs to be checked*

#8 · created May 29, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction Qi project Shelved development
- 8
updated Oct 01, 2017