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smiles-identity-idlist

Workflow Entry: smiles-identity-idlist

Created at: 16/07/10 @ 09:50:50 Last updated: 16/07/10 @ 09:53:16

Version 1 (of 1)

Version created on: 16/07/10 @ 09:50:50 by: Peter Li | Revision comments Expand

Last edited on: 16/07/10 @ 09:53:16 by: Peter Li

Title: smiles-identity-idlist

Type: Taverna 2

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Description

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/).

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Option 1:

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http://www.myexperiment.org/workflows/1432/download?version=1
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Workflow Components

Authors (1)

Titles (1)

Descriptions (1)

Inputs (0)

Processors (14)

Name	Type	Description
GetIDList_in	xmlsplitter
eIdentity	stringconstant
structure	stringconstant
InputStructure_out	xmlsplitter
format	stringconstant
GetIDList	wsdl	See the Service entry for this web service.
InputStructure_in	xmlsplitter
IdentitySearch_in	xmlsplitter
IdentitySearch_out	xmlsplitter
InputStructure	wsdl	See the Service entry for this web service.
IdentitySearch_in_idOptions	xmlsplitter
GetIDList_out	xmlsplitter
IdentitySearch	wsdl	See the Service entry for this web service.
StatusCheck	workflow

Beanshells (1)

Name	Description	Inputs	Outputs
CheckForSuccess		status	success

Outputs (2)

Name	Description
output
Success

Datalinks (15)

Source	Sink
StatusCheck:KeyOut	GetIDList_in:ListKey
InputStructure:parameters	InputStructure_out:input
GetIDList_in:output	GetIDList:parameters
format:value	InputStructure_in:format
structure:value	InputStructure_in:structure
IdentitySearch_in_idOptions:output	IdentitySearch_in:idOptions
InputStructure_out:StrKey	IdentitySearch_in:StrKey
IdentitySearch:parameters	IdentitySearch_out:input
InputStructure_in:output	InputStructure:parameters
eIdentity:value	IdentitySearch_in_idOptions:eIdentity
GetIDList:parameters	GetIDList_out:input
IdentitySearch_in:output	IdentitySearch:parameters
IdentitySearch_out:ListKey	StatusCheck:KeyIn
GetIDList_out:IDList	output
StatusCheck:Success	Success

Coordinations (0)

Information Workflow Type

Taverna 2

Information Original Uploader

Peter Li

Information License

All versions of this Workflow are licensed under:

Information Credits (1)

(People/Groups)

Peter Li

Information Attributions (0)

(Workflows/Files)

None

Information Tags (3)

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Information Shared with Groups (0)

None

Information Featured In Packs (1)

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Information Ratings (0)

Current:

0.0 / 5

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Information Attributed By (0)

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None

Information Favourited By (0)

No one

Information Statistics

68 viewings

466 downloads

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Citations (0)

None

Version History

Earliest Version:
[1] - smiles-identity-idlist

Created on: Friday 16 July 2010 @ 09:50:50 (GMT)

Created by: Peter Li

Last edited on: Friday 16 July 2010 @ 09:53:16 (GMT)

Last edited by: Peter Li

Revision comments:

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This Workflow only has one version.

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Other workflows that use similar services (7)

Only the first 2 workflows that use similar services are shown. View all workflows that use these services.

Taverna 2

Original Uploader

Kalai

Download Structures from PubChem given chemical names (v1)

Created: 24/05/11 @ 13:13:52 | Last updated: 24/05/11 @ 14:19:24

Credits: Kalai Michael Gerlich

Attributions: Download Entries from PubChem

License: Creative Commons Attribution-Share Alike 3.0 Unported License

This workflow takes the input file containing chemical names and returns a single SDF file of structures. The names are searched against pubchem compounds via e-search. If the compound name is found an XML file containing PubChem ID is returned.The max return compound_ID is set to 1 which could be increased. If the compound name is not found then no ID is returned. The pubchem compound_ID is then used to download structures from PubChem.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 39 times | Downloaded: 19 times

Tags (26):

View

Download (v1)

Taverna 2

Original Uploader

Peter Li

download (v2)

Created: 16/07/10 @ 10:41:38 | Last updated: 16/07/10 @ 10:53:32

Credits: Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

Given a list key, prepare for download a file containing those records in the selected format. 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: 29 times | Downloaded: 24 times

Tags (2):

View

Download (v2)

What is this?

Linked Data

Non-Information Resource URI: http://www.myexperiment.org/workflows/1432

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