Milestone May 24, 2017–Oct 1, 2017
Improve PDBe Chemical Components backend infrastructure using RDKit: beta test version
- The current process(es) to produce the data for PDBeChem pages is out of date and needs replacement. This project will produce software to process the wwPDB Chemical Component Dictionary into individual PDB chemical component definitions files and then processing these into sdf file (aka mol), pdb files and 2D svg images (possibly). * A list of chemical fragments in each of the chemical components should also be produced.
- The project should produce files to replace those in the PDBeChem ftp area:
- Description http://ftp.ebi.ac.uk/pub/databases/msd/pdbechem/readme.htm
- browse files: http://ftp.ebi.ac.uk/pub/databases/msd/pdbechem/
- the fragment list should include information to be used for a replacement of the PDBeChem search http://www.ebi.ac.uk/pdbe-srv/pdbechem/