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OpenSourceMalaria / visualisation

Concerned with the general purpose visualisation of OSM compounds
MIT License
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Converting smiles to structures using automation #1

Open alintheopen opened 10 years ago

alintheopen commented 10 years ago

Hi everyone, The updated SDF files have been posted to the ELN (http://malaria.ourexperiment.org/uri/438). I have tried to use Knime to convert the SMILES strings to compound structures so that the team can do a crude SAR analysis and make some preliminary decisions on what to synthesise next. I have either made a mistake in my Knime workflow (very likely as I am a novice) or there is a problem reading the SMILES strings. If someone could advise or even generate a PDF/ChemDraw or some kind of image of the structures listed in the SDF that would be most appreciated.

murrayfold commented 10 years ago

you can open sdf files ChemDraw

On 14 November 2013 04:29, alintheopen notifications@github.com wrote:

Hi everyone, The updated SDF files have been posted to the ELN ( http://malaria.ourexperiment.org/uri/438). I have tried to use Knime to convert the SMILES strings to compound structures so that the team can do a crude SAR analysis and make some preliminary decisions on what to synthesise next. I have either made a mistake in my Knime workflow (very likely as I am a novice) or there is a problem reading the SMILES strings. If someone could advise or even generate a PDF/ChemDraw or some kind of image of the structures listed in the SDF that would be most appreciated.

— Reply to this email directly or view it on GitHubhttps://github.com/OpenSourceMalaria/visualisation/issues/1 .