Issues · pdbe / ccdutils · GitLab

Proof of concept: Mogul report on PDB-CCD ideal coordinates

#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.

#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

#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

#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

#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
Tool for finding "fragments" in each CCD molecule.

#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

#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

#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*

#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

#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
Write pdb files for PDB CCD

#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

#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
Initial version of class to create RDKit molecule from a PDB CCD definition

#2 · created May 29, 2017 by Oliver Smart Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version development
- CLOSED
- 1
updated May 29, 2017
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