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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

Display long name of ligands

pdbe/web-components/ligand-env#11 · created Feb 05, 2019 by Lukas Pravda
- 0
updated Feb 05, 2019
Handling heme

ccdutils#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
Script to read wwPDB chemical component dictionary and split it to produce PDBeChem outputs 17 of 18 tasks completed

ccdutils#13 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version development
- CLOSED
- 21
updated Sep 08, 2017
Write CML files: *needs to be checked*

ccdutils#8 · created May 29, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction Qi project Shelved development
- 8
updated Oct 01, 2017
Change pointer based on the context

pdbe/web-components/ligand-env#12 · created Feb 05, 2019 by Lukas Pravda
- CLOSED
- 0
updated Feb 05, 2019
Develop utility command line script to read single cif and write coordinate files/images etc.

ccdutils#19 · created Jun 07, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction Shelved development started
- 4
updated Sep 27, 2017
test PDB cif directory name should be clearer

ccdutils#15 · created May 31, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version May 31, 2017 Qi project enhancement
- CLOSED
- 0
updated Sep 21, 2017
rethink border color of the graphical elements

pdbe/web-components/ligand-env#13 · created Feb 05, 2019 by Lukas Pravda
- CLOSED
- 0
updated Mar 21, 2019
Test fails in directories other than ccd_utils

ccdutils#16 · created May 31, 2017 by Ijaz Ahmad Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version Qi project bug
- CLOSED
- 0
updated Sep 21, 2017
make sure text does not clip the border of elements

pdbe/web-components/ligand-env#14 · created Feb 05, 2019 by Lukas Pravda
- CLOSED
- 0
updated Feb 05, 2019
process_components_cif script to read complete components.cif and produce PDBeChem ftp area 4 of 5 tasks completed

ccdutils#17 · created Jun 01, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version development
- CLOSED
- 26
updated Sep 27, 2017
Package code so it can be installed with pip

ccdutils#18 · created Jun 01, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version
- CLOSED
- 9
updated Sep 19, 2017
Proof of concept: Mogul report on PDB-CCD ideal coordinates

ccdutils#20 · created Jul 13, 2017 by Oliver Smart development
- 21
updated Nov 18, 2017
write xyz format file for PDB-CCD

ccdutils#21 · created Aug 25, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version
- CLOSED
- 0
updated Aug 25, 2017
chem.xml add useful rdkit descriptors like number of rotatable bonds

ccdutils#22 · created Aug 29, 2017 by Oliver Smart
- 2
updated Nov 22, 2018
improve fragment searching method & library 7 of 10 tasks completed

ccdutils#24 · created Sep 14, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction
- CLOSED
- 17
updated Oct 02, 2017
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
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
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
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

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