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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

Write 2D images of PDB CCD molecule

ccdutils#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
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
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
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
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
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
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
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
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
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
Document the current installation procedure

ccdutils#14 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version Qi project development
- CLOSED
- 0
updated Sep 21, 2017
Add DMSO and Sildenafil to list of test CCD cif files

ccdutils#12 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version Qi project enhancement
- CLOSED
- 1
updated Sep 21, 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
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
Write pdb files for PDB CCD

ccdutils#4 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version Qi project development
- CLOSED
- 7
updated Sep 21, 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
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
Tool for finding "fragments" in each CCD molecule.

ccdutils#11 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version development
- CLOSED
- 8
updated Sep 14, 2017
Split wwPDB chemical component dictionary file into separate cif file for each component

ccdutils#9 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version development
- CLOSED
- 7
updated Sep 11, 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

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