Dear Bernhard,
Thank you for pointing out this issue. We will update the links on our
PDBe pages to direct to the updated chemical component files. In this
case, the file redirection is incorrect and we will fix this.
These new files contain all the information from the chemical component
CIF files, however also include additional categories output from the
PDBe CCD utils process (a wrapper of RDKit), including chemical
properties and external cross reference mappings.
If you have any further questions, please let us know at pdbeh...@ebi.ac.uk
Kind Regards,
David Armstrong
On 04/02/2021 02:07, Bernhard Rupp wrote:
Hi Fellows,
do I see this correctly that on the main PDB page for a HET entry, such as
https://www.ebi.ac.uk/pdbe/entry/pdb/4inx/bound/1EX
<https://www.ebi.ac.uk/pdbe/entry/pdb/4inx/bound/1EX>
the link in pulldown downloads/CIF dictionary
ftp://ftp.ebi.ac.uk/pub/databases/msd/pdbechem/files/mmcif/1EX.cif
<ftp://ftp.ebi.ac.uk/pub/databases/msd/pdbechem/files/mmcif/1EX.cif>
dead ends in the old HET cif directory while from the PDBeChem
https://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/1EX
<https://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/1EX>
the links goes to the new monomer library?
ftp://ftp.ebi.ac.uk/pub/databases/msd/pdbechem_v2/1/1EX/1EX.cif
<ftp://ftp.ebi.ac.uk/pub/databases/msd/pdbechem_v2/1/1EX/1EX.cif>
Is the old pdbechem database now deprecated and only V2 current?
Thx, BR
------------------------------------------------------
Bernhard Rupp
Crystallographiae Vindicis Militum Ordo
http://www.hofkristallamt.org/ <http://www.hofkristallamt.org/>
b...@hofkristallamt.org <mailto:b...@hofkristallamt.org>
+1 925 209 7429
+43 676 571 0536
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