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Items tagged with "chemistry" (10)

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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)
Nimrod Parameter Sweep Original Uploader Jeffers...	Automatic Protein-Ligand Docking (v1) Created: 15/05/09 @ 03:36:40 \| Last updated: 16/05/09 @ 04:36:19 Credits: Jeffersontan License: Creative Commons Attribution-Share Alike 3.0 Unported License Nimrod harnesses grid-based high-performance computing resources to evaluate a n umber of protein-ligand interaction algorithms. Different computational chemistry approaches are combined with non-linear optimization algorithms. This work is explained in Abramson, D. A., Amoreira, C., Baldridge, K. K., Berstis, L., Kondrick, C., Peachey, T. C., 2006, "A flexible grid framework for automatic protein-ligand docking", Proceedings of the Second IEEE International Conference on e-Science... Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 127 times \| Downloaded: 63 times Tags (3): chemistry \| docking \| nimrod	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	/me is having Bioclipse/XMPP/RDF fun.js (v1) Created: 21/08/09 @ 15:39:04 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Bioclipse script that combines RDF (DBPedia), XMPP cloud services, and local CDK functionality to gain some information on Farnesol in Bioclipse. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 28 times \| Downloaded: 12 times Tags (6): bioclipse \| cdk \| cheminformatics \| chemistry \| dbpedia \| xmpp	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Visualize Molecules from DBPedia as Molecule Table (v3) Created: 14/03/10 @ 20:57:58 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Downloads entries from DBPedia which have a SMILES and creates a molecule table with 2D structures of the hits found with SPARQL. Rating: 0.0 / 5 (0 ratings) \| Versions: 3 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 119 times \| Downloaded: 35 times Tags (7): bioclipse \| cdk \| cheminformatics \| chemistry \| dbpedia \| rdf \| sparql	View Download (v3)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Kabsch Alignment of Small Molecules (v1) Created: 30/10/09 @ 22:12:57 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Aligns molecules using the Kabsch alignment and visualizes the results in the Jmol viewer. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 64 times \| Downloaded: 39 times Tags (5): alignment \| bioclipse \| cheminformatics \| chemistry \| kabsch	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Convert a SMILES string into a connection table in LaTeX (v1) Created: 16/12/09 @ 19:52:33 Credits: License: Creative Commons Attribution-Share Alike 3.0 Unported License Bioclipse script that converts a SMILES string into a LaTeX table of the connection table of the molecule. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 12 times \| Downloaded: 18 times Tags (3): bioclipse \| cheminformatics \| chemistry	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Calculate molecular mass for entries in a SD file (v1) Created: 08/03/10 @ 09:46:03 Credits: License: Creative Commons Attribution-Share Alike 3.0 Unported License Simple script to demonstrate how to iterate over entries in a MDL SD file and calculate some molecular property. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 9 times \| Downloaded: 15 times Tags (6): bioclipse \| cheminformatics \| chemistry \| mdl sd file \| molecular mass \| sdf	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Visualize the boiling point data from the 1947 paper by H. Wiener (v1) Created: 10/08/10 @ 16:32:51 \| Last updated: 10/08/10 @ 16:32:54 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Downloads the RDF data from a HTML page, extracts the boiling point data, calculates atom counts from SMILES representations, and opens the data in a matrix editor, ready to be visualized in a scatter plot. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 26 times \| Downloaded: 11 times Tags (9): bioclipse \| boiling point \| cheminformatics \| chemistry \| html \| matrix \| qspr \| rdfa \| wiener	View Download (v1)