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Tracker: File Format Support

5 PubChem XML file - ID: 1048557
Last Update: Comment added ( sf-robot )

There is a new database of small molecules at NCBI
called PubChem:

http://pubchem.ncbi.nlm.nih.gov/

Search for a molecule, select one of the entries that
come back, and scroll down the resulting Substance
Summary page (it has a large 2D structure on the left).
There is a dropdown labeled "Display" and the default
selection is "Summary." You can choose asn1, xml, and
sdf formats for the 3D coordinate file.

So far, so good, right? Choose the SDF format, which
OpenBabel can easily deal with, and you will discover
that the z coordinate is always zero. The structures
are flat on the x,y plane. The asn1 and xml formats
appear to have the complete 3D coordinates (?), but not
in an easily cut-and-pastable format. Their XML format
appears to be home-brewed, but then I am no expert on
file formats.

I wrote to them mentioning the problem.

Heinz


Heinz Hemken ( hhemken ) - 2004-10-17 03:56

5

Closed

None

Chris Morley

Both I/O

2.0.x

Public


Comments ( 2 )




Date: 2005-09-25 02:20
Sender: sf-robotSourceForge.net Site Admin

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user_id=1312539

This Tracker item was closed automatically by the system. It was
previously set to a Pending status, and the original submitter
did not respond within 14 days (the time period specified by
the administrator of this Tracker).


Date: 2005-09-10 22:57
Sender: ghutchisProject Admin

Logged In: YES
user_id=21420

I'm not sure if the PubChem XML format actually has 3D coordinates --
many that I examined seem to only have 2D coords defined.

But thanks to Chris Morley, the PubChem XML format should now be
supported in OB 2.0.

-Geoff


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Changes ( 7 )

Field Old Value Date By
status_id Pending 2005-09-25 02:20 sf-robot
close_date 2005-09-10 22:57 2005-09-25 02:20 sf-robot
artifact_group_id None 2005-09-10 22:57 ghutchis
status_id Open 2005-09-10 22:57 ghutchis
close_date - 2005-09-10 22:57 ghutchis
assigned_to nobody 2005-09-10 22:57 ghutchis
category_id None 2005-09-10 22:57 ghutchis