myExperiment - Workflows

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User: Peter Li

Wsdl: http://pubchem.ncbi.nlm.nih.gov/pug_soap/pug_soap.cgi?wsdl

or http://www.chemspider.com/MassSpecAPI.asmx?WSDL

or http://www.chemspider.com/Search.asmx?WSDL

or http://eutils.ncbi.nlm.nih.gov/entrez/eutils/soap/eutils.wsdl

or http://soap.genome.jp/KEGG.wsdl

or http://www.ncbi.nlm.nih.gov/entrez/eutils/soap/v2.0/eutils.wsdl

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Taverna 2

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Peter Li

download (2)

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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/).

Created: 2010-07-16 | Last updated: 2010-07-16

Credits: Peter Li

Taverna 2

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Peter Li

PubChem substructure search (2)

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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/).

Created: 2010-07-16 | Last updated: 2010-07-16

Taverna 2

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Peter Li

smiles-identity-idlist (2)

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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/).

Created: 2010-07-16 | Last updated: 2010-07-16

Taverna 2

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Peter Li

smiles-identity-idlist (1)

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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/).

Created: 2010-07-16 | Last updated: 2010-07-16

Credits: Peter Li

Taverna 2

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Peter Li

file-similarity-entrez-url (2)

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Performs a 2D structure similarity search on PubChem. The input structure has to be in the form of a SDF file. The original SDF-based similarity search workflow was written by the PubChem team @ NCBI (http://pubchem.ncbi.nlm.nih.gov/).