The ZINC database (http;//zinc.docking.org) is a collection of substances with known structures and some chemical characterisation that are commercially available. It is freely available and a much respected resource for computational screening for functional compounds.
With the ZINC ID at hand, the ZINC web site is contacted and from there the URL parsed the refence to the real data. This workflow does not scale for regular docking applications. One would retrieve a collection of data instead. However, this workflow might find its audience for some experimental workflows towards docking experiments and their interpretation.
org.embl.ebi.escience.scuflworkers.java.StringConcat
org.embl.ebi.escience.scuflworkers.java.WebImageFetcher
org.embl.ebi.escience.scuflworkers.java.WebPageFetcher
org.embl.ebi.escience.scuflworkers.java.StringConcat
http://marilyn2.compbio.ucsf.edu/cgi-bin/depict4.pl?sub_id=
.*fget.pl.*SMILES.*
org.embl.ebi.escience.scuflworkers.java.SplitByRegex
[\n\r]+
org.embl.ebi.escience.scuflworkers.java.FilterStringList
http://zinc.docking.org/fget.pl?z=
&f=s&l=0
&f=m&l=0
1
org.embl.ebi.escience.scuflworkers.java.RegularExpressionStringList
http://zinc.docking.org/srchdb.pl?zinc=
org.embl.ebi.escience.scuflworkers.java.StringConcat
org.embl.ebi.escience.scuflworkers.java.StringConcat
org.embl.ebi.escience.scuflworkers.java.StringConcat
.*fget.pl.z=([0-9]+)&f=s&l=0.>SMILES</A>.*
org.embl.ebi.escience.scuflworkers.java.WebPageFetcher
org.embl.ebi.escience.scuflworkers.java.WebPageFetcher
A ZINC ID like '3395872' .
2D graphics that is shown on the summary page of a molecule.
The structural representation of a 3D molecule as a 1D string.
A numeric ID representing the molecule in datasets.
The URL at which to retrieve the SMILE string.
The URL at which to retrieve the MOL2-formatted structural representation.