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Items tagged with "onssolubility" (4)

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Workflows (4)

Manual Web Service Original Uploader Jean-Claude Bradley	Create Ugi Library 001 (v1) Created: 04/12/08 @ 20:34:13 Credits: Jean-Claude Bradley License: Creative Commons Attribution-Share Alike 3.0 Unported License Creates a virtual library of SMILES codes for all possible combinations of Ugi products based on lists of SMILES of starting materials in a Google Spreadsheet. Uses Rajarshi Guha's web service. Can someone create a Taverna workflow that does this? Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 69 times \| Downloaded: 46 times Tags (6): cheminformatics \| chemistry \| library \| onssolubility \| smiles \| ugi	View Download (v1)
Taverna 2 Original Uploader Peter Li	Predict Abraham descriptors (v1) Created: 05/08/10 @ 16:26:19 \| Last updated: 05/08/10 @ 16:26:20 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Predicts descriptor values using a model derived from a linear regression analysis of the Open Notebook Science solubility data and literature values. The workflow returns all the Abraham descriptors E, S, A, B and V in a HTML file.Predicts descriptor values using a model derived from a linear regression analysis of the Open Notebook Science solubility data and literature values Rating: 4.0 / 5 (1 rating) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 16 times \| Downloaded: 22 times Tags (3): cheminformatics \| onssolubility \| usefulchem	View Download (v1)
Taverna 2 Original Uploader Peter Li	Predict chemical solubility in solvents (v2) Created: 04/08/10 @ 11:42:55 \| Last updated: 04/08/10 @ 11:43:30 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Predicts solubility in molar units for a given chemical compound represented as a SMILES string in a given solvent. Uses a beanshell script to enable the user to select the solvent from a list. Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 36 times \| Downloaded: 28 times Tags (4): cheminformatics \| onssolubility \| smiles \| usefulchem	View Download (v2)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Download the ONS solubility data from Google docs into Bioclipse (v1) Created: 06/06/11 @ 10:34:13 \| Last updated: 06/06/11 @ 10:34:15 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Use the Bioclipse scripting langauge to authenticate with Google Docs, and download the Open Notebook Science solubility data into a local data structure. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 4 times \| Downloaded: 4 times Tags (5): bioclipse \| google \| onssolubility \| open notebook science \| spreadsheet	View Download (v1)