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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

PDBeChem ftp Output: Supply divided directory

ccdutils#23 · created Sep 08, 2017 by Oliver Smart PDBeChem Backend Processing: get into preproduction proposals
- CLOSED
- 1
updated Oct 13, 2018
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
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
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
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
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
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
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
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
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
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
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
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
Create chem.xml for all components

ccdutils#10 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version development
- CLOSED
- 4
updated Aug 29, 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
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
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
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
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
Use RDKit to write sdf file for PDB CCD 4 of 4 tasks completed

ccdutils#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

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