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openphacts / coreGUI

This is the repo for the central GUI API and GUI components code
GNU General Public License v3.0
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Export as SDF file #1

Closed Christian-B closed 7 years ago

Christian-B commented 12 years ago

Request for Gerhard Ecker gerhard.f.ecker@univie.ac.at Emailed to bugs by Paul:

1) Export as SDF file exporting the results as sdf file would be great; Tony of course knows best how to do that and which sdf standard would be best.

askjaer commented 12 years ago

Very relevant. For this we need the mol-file for each compound entry. Currently we only have the chemspider ID and/or the smiles/InChi but we cannot directly go to the molfile from these. We would need to get these from Chemsider and preferably as a service implemented via LarKC like the sim searches. It would be nice to have one that could take a list of csids and return a SD-file or perhaps csid => molfile json string. We need to get Valery and Antonis to add their view to this problem.

Christian-B commented 12 years ago

One problem is the mol file Antony: use chemspider webservices to build the sdf file Sune: use the gui + chemspider webservices Sune: maybe should be a core api query Antonis: could be integrated into the chemcallout plugin AP: Antonis + Antony + Sune to work on export of SDF files

Christian-B commented 7 years ago

Closing as too long ago.