[POCKETOME]
 

Downloads

Pocketome release 18.4 (2018-04-26).

XML

The single compressed (.tbz) file contains all Pocketome entries in XML format. The XML schema describes structure of a Pocketome entry XML file. Every Pocketome entry XML file was validated against the schema and the additional constraints on value space.

pocketome-xml.tbz

size: 7.7 Mb
md5: 59036c62646106a62b916eaa6231a115

pkentry-105.xsd

Pocketome entry XML schema v. 105 (2014-07-08)
md5: f6102912dcbe06745d1ce76ed2a24685

Chemical indices

chemidx.{sdf,tsv}
The ideal chemical index represents ligand structures derived from residue libraries, limited to either single-residue molecules or molecules with standard connectivity.
chemidx_pdb.{sdf,tsv}
The PDB-based chemical index includes ligands with non-standard connectivity, but with possibly missing atoms.
chemidx_3d.sdf
The 3D chemical index is the extended version of the PDB-based index that contains redundant ligands and 3D coordinates.

chemidx.sdf

size: 74.5 Mb
md5: 418f8292d2755bedb7500d8cb9c7933c

chemidx.tsv

size: 1.9 Mb
md5: f51db954aa45ccbfe1ab37d0f32a3f99

chemidx_pdb.sdf

size: 97.0 Mb
md5: 756d0842e5cdb2c0642d1419f1636354

chemidx_pdb.tsv

size: 2.4 Mb
md5: 6c584e2b60c9604eccdbcfae3c6c8d94

chemidx_3d.sdf

size: 189.8 Mb
md5: 6722defd82c4d612998fdd44888316c8