Does anyone have a copy of the sugar file from the Chemistry Toolkit Rosetta?

Asked by [ Editor ] almost 2 years ago , Edited by [ Admin ] 9 months ago

The test data file with lots of sugars referenced in the 18th problem

http://ctr.wikia.com/wiki/Change_stereochemistry_of_certain_atoms_in_SMILES_file

in the very instructive Chemistry Toolkit Rosetta Wiki

http://ctr.wikia.com/wiki/Chemistry_Toolkit_Rosetta_Wiki

has disappeared. Does anybody have a saved copy (and would be so nice to add it directly to the Wiki, or put it on some other safe hosting place) ?

1 answer

Mikhail Rybalkin [ Editor ] Jul 28, 2011 (Edited Aug 15, 2012)

Dmitry Pavlov told me that this file was created by selecting all molecules from PubChem database that contains O[C@H]1[C]([C@H]([C]([C](O1)CO)O)O)O query. So I have restored this file by selecting molecules from the updated PubChem database and now there are 822 molecules instead of 750 (there is 31 million molecules now in PubChem but it was 28 million). Wiki page was updated: I have corrected file url and added implementation for Indigo/Python

Update: I couldn't find place for storing files on ctr.wikia.com and have placed it on our server again.

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Thanks!

Jul 29, 2011

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Does anyone have a copy of the sugar file from the Chemistry Toolkit Rosetta?

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Mikhail Rybalkin [ Editor ] Jul 28, 2011 (Edited Aug 15, 2012)

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Does anyone have a copy of the sugar file from the Chemistry Toolkit Rosetta?

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Mikhail Rybalkin [ Editor ] Jul 28, 2011 (Edited Aug 15, 2012)

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