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10) Define three new functionalities required in Mike Robins' visualisation tool #128

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alintheopen opened this Issue Jan 8, 2014 · 6 comments

3 participants

@alintheopen
OpenSourceMalaria member

Mike's pilot visualisation of project compounds is very good - data/fields can be added to the SD file and these will be reflected in the appearance of the compounds.

In parallel with optimizing this we need to re-raise the issue with Chembl of whether we can do a periodic (daily) import from the central SD file - see #127.

@mattodd
OpenSourceMalaria member
mattodd commented Jan 19, 2014

For original discussion on this: #112
and
#99

@mattodd
OpenSourceMalaria member
mattodd commented Jan 19, 2014

Pinging @miike since link to his demo (sent via email) is broken. Need to include here (if you're happy to share it!) and will insert in meeting minutes here: http://malaria.ourexperiment.org/osddmalaria_meeting_/8407

@KarstenKlein

Hi, I know I am a little late in providing this, but I played a bit with the data, importing it into Scaffold Hunter. This allows to create views like a scaffold tree view or plots, apply clustering to the data, and
to freely map compound properties to visual cues like colors etc., see a screenshot here
Maybe this is an option for some of you, too.

@mattodd
OpenSourceMalaria member
mattodd commented Feb 26, 2014

Very nice, Karsten. One needs Scaffold Hunter to browse an interactive version of that, correct? And did you use the SD file for the data?

@KarstenKlein

Yes, the software is freely available at http://scaffoldhunter.sourceforge.net/,
and I used the SD file that I exported from the ChEMBL Malaria data.

@mattodd
OpenSourceMalaria member
mattodd commented Mar 27, 2014

Closing since a solution involving ChEMBL upload to their open drug discovery page is being explored. Discussed in March 2014 meeting
http://malaria.ourexperiment.org/osddmalaria_meeting_/9470
and section on visualisation added to wiki
http://openwetware.org/wiki/OpenSourceMalaria:Technical_Operations#Molecule_Visualisation

If further discussion needed on this please open new issue.

@mattodd mattodd closed this Mar 27, 2014
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