Tag Results

Items tagged with "smiles" (19)

Note: some items may not be visible to you, due to viewing permissions.

Workflows (19)

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: 76 times \| Downloaded: 47 times Tags (6): cheminformatics \| chemistry \| library \| onssolubility \| smiles \| ugi	View Download (v1)
Taverna 2 Original Uploader Peter Li	Generate inChi (v1) Created: 09/07/10 @ 10:06:35 \| Last updated: 09/07/10 @ 10:08:37 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Generates an inChi string for a given chemical represented by its SMILES string, SDF or MOL file using the inchi web service provided by ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 18 times \| Downloaded: 15 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Generate inChi information (v1) Created: 09/07/10 @ 10:22:29 \| Last updated: 09/07/10 @ 10:23:47 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Uses the GenerateInchiInfo web service operation from ChemSpider to generate information relating to the InChi string for a given chemical compound Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 13 times \| Downloaded: 22 times Tags (3): cheminformatics \| chemspider \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Generate InChi key (v1) Created: 09/07/10 @ 10:45:09 \| Last updated: 09/07/10 @ 10:45:11 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Generates an inchi key for a given compound using the inchi web service provided by ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 15 times \| Downloaded: 15 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChi key to ChemSpider identifier (v1) Created: 09/07/10 @ 10:54:07 \| Last updated: 09/07/10 @ 10:54:08 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns Converts an InChIKey to a ChemSpider ID Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 12 times \| Downloaded: 11 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChi key to Inchi string (v1) Created: 09/07/10 @ 10:58:54 \| Last updated: 09/07/10 @ 11:00:16 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts an InChI key to an InChI string using the ChemSpider Inchi web service. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 10 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChi key to MOL file (v1) Created: 09/07/10 @ 11:05:11 \| Last updated: 09/07/10 @ 11:05:13 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns a MOL file for a given InChi key Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 15 times \| Downloaded: 22 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InchiStringToSmiles (v1) Created: 09/07/10 @ 11:38:59 \| Last updated: 09/07/10 @ 11:39:01 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts an inchi string into SMILES format Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 10 times \| Downloaded: 11 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	SmilesToInchi (v1) Created: 09/07/10 @ 15:37:08 \| Last updated: 09/07/10 @ 15:37:10 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Convert SMILES to InChI. Result is v1.02s InChI. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 6 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Convert chemical identifier (v1) Created: 09/07/10 @ 15:45:53 \| Last updated: 09/07/10 @ 15:46:31 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts a chemical compound identifier from one format to another using the open babel web service provided by ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 18 times \| Downloaded: 12 times Tags (6): cheminformatics \| chemspider \| format_conversion \| inchi \| openbabel \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get extended compound information (v1) Created: 12/07/10 @ 10:06:37 \| Last updated: 12/07/10 @ 10:06:39 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information from chemspider for a given chemical represented by its chemspider identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 11 times \| Downloaded: 13 times Tags (3): cheminformatics \| chemspider \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get extended compound information for a list of chemspider identifiers (v1) Created: 12/07/10 @ 10:33:31 \| Last updated: 12/07/10 @ 10:34:11 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information for a given list of chemspider compound identifiers. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 9 times \| Downloaded: 12 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get compound information (v1) Created: 13/07/10 @ 11:17:08 \| Last updated: 13/07/10 @ 11:17:09 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information about a given compound represented by its chemspider id Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 11 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get complete chebi entity (v1) Created: 13/07/10 @ 14:38:12 \| Last updated: 13/07/10 @ 14:38:13 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns informations for a given compound represented by its chebi identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 6 times \| Downloaded: 10 times Tags (4): chebi \| cheminformatics \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	smiles-identity-idlist (v1) Created: 16/07/10 @ 09:50:50 \| Last updated: 16/07/10 @ 09:53:16 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Searches for similar structures in PubChem to an input SMILES string. This workflow was written by the PubChem team @ NCBI (http://pubchem.ncbi.nlm.nih.gov/). Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 11 times \| Downloaded: 14 times Tags (3): cheminformatics \| pubchem \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	smiles-identity-idlist (v2) Created: 16/07/10 @ 10:20:48 \| Last updated: 16/07/10 @ 10:25:06 License: Creative Commons Attribution-Share Alike 3.0 Unported License Performs a search in Pubchem for compounds similar to an input compound represented in SMILES notation. This workflow is based on the original smiles-identity-idlist workflow written by the PubChem team @ NCBI (http://pubchem.ncbi.nlm.nih.gov/). Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 15 times \| Downloaded: 14 times Tags (3): cheminformatics \| pubchem \| smiles	View Download (v2)
Taverna 2 Original Uploader Peter Li	PubChem substructure search (v2) Created: 16/07/10 @ 10:31:51 \| Last updated: 16/07/10 @ 10:52:28 License: Creative Commons Attribution-Share Alike 3.0 Unported License Search PubChem Compound for structures containing the one given by the structure key input, based on a user-selected level of chemical identity: connectivity only, match isotopes and/or stereo, etc. The original workflow was written by the PubChem team @ NCBI (http://pubchem.ncbi.nlm.nih.gov/). Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 32 times \| Downloaded: 25 times Tags (3): cheminformatics \| pubchem \| smiles	View Download (v2)
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: 42 times \| Downloaded: 31 times Tags (4): cheminformatics \| onssolubility \| smiles \| usefulchem	View Download (v2)
Taverna 2 Original Uploader Peter Li	Generate CombiUgi library (v1) Created: 10/08/10 @ 12:15:37 \| Last updated: 10/08/10 @ 12:16:00 Credits: Peter Li Romney License: Creative Commons Attribution-Share Alike 3.0 Unported License Generates a CombiUgi library using data from a Goolgle spreadsheet containing smiles strings of compounds to undergo virtual Ugi reactions Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 16 times \| Downloaded: 14 times Tags (3): cheminformatics \| smiles \| usefulchem	View Download (v1)