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Generate CombiUgi library (1)

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Generates a CombiUgi library using data from a Goolgle spreadsheet containing smiles strings of compounds to undergo virtual Ugi reactions

Created: 2010-08-10 | Last updated: 2010-08-10

Credits: Peter Li Romney

Predict Abraham descriptors (1)

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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

Created: 2010-08-05 | Last updated: 2010-08-05

Credits: Peter Li

AUTOSTRUCTURE (4)

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This is a simple workflow designed to run AUTOSTRUCTURE with an user selected input. The code is a full implementation of the program AUTOSTRUCTURE developed by N. R. Badnell. The entire capability of the original program for arbitrary structure, Auger rate and Radiative rate calculation has been retained. However input driver file selection, driver templates, output selection and output routing have been enabled within the ADAS framework to simplify the production of two types of data, name...

Created: 2010-08-04 | Last updated: 2011-02-27

Count the number of MetaPrint2D predicted ... (1)

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 MetaPrint2D (doi: 10.1186/1471-2105-11-362) is used to calculate the number of red, orange, and green markers that indicate how likely an atom in the drug is metabolized (read the paper for the fine prints). It counts them for each molecule and reports them, as a set of three molecular descriptors that could potentially correlate with how well the molecule is metabolized (hypothesis).

Created: 2010-08-04 | Last updated: 2010-08-04

Credits: Egon Willighagen

Create an OpenTox API dataset and add mole... (2)

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 Bioclipse script that creates a data set  at an OpenTox API capable server, and adds molecules to it.

Created: 2010-08-04 | Last updated: 2010-11-13

Credits: Egon Willighagen

Predict chemical solubility in solvents (2)

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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.

Created: 2010-08-04 | Last updated: 2010-08-04

Credits: Peter Li

Call VSO web service with HELIO input data (1)

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  date transformation from 2000-10-02T23:00:00 to 20001002230000 HELIO instrument names as in http://helio-dev.i4ds.ch/xsd/instruments.xsd spitt into source and instrument names; if these pair don't exist only first part (source) is tried.

Created: 2010-08-04 | Last updated: 2010-08-04

Credits: Anja Le Blanc

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Irrelevant document

Created: 2010-08-03 14:45:12

Credits: Tom Williams

License: Creative Commons Attribution-Share Alike 3.0 Unported License

File type: Adobe PDF

Comments: 0 | Viewed: 7 times | Downloaded: 4 times

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Interaction with OMERO server from ProStack - screen...

Created: 2010-08-03 07:25:46 | Last updated: 2010-08-03 07:25:49

Credits: Konstantin Kozlov

License: Creative Commons Attribution-Share Alike 3.0 Unported License

File type: video/mp4

Comments: 0 | Viewed: 46 times | Downloaded: 30 times

Connect to twitter and analyze the key words (1)

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Hi All, This workflow connects RapidMiner to Twitter and downloads the timeline. It then creates a wordlist from the tweets and breaks them into key words that are mentioned in the tweets. You can then visualize the key words mentioned in the tweets. This workflow can be further modified to review various key events that have been talked about in the twitterland. Do let me know your feedback and feel free to ask me any questions that you may have. Shaily web: http://advanced-analyti...

Created: 2010-07-26 | Last updated: 2010-07-26

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Example PubChem, ChEBI and ChemSpider workflows

Created: 2010-07-23 11:13:09 | Last updated: 2010-07-23 11:21:05

40 items in this pack

Comments: 0 | Viewed: 114 times | Downloaded: 36 times

Protein Mutation Analysis Using the BioExt... (1)

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This workflow, created using the BioExtract Server, contains a protein query (using the NCBI Protein Database), Blastp, ClustalW, Transeq, Garnier, PepWindowWall, PepInfo, and Octanol. For this workflow, a mutated protein sequence needs to be selected. Once the corresponding non-mutated sequence has been queried, the Blastp tool can be used to find sequences similar to the one queried, and the ClustalW tool can be used to analyze whether the mutation is conserved within species.  The Tra...

Created: 2010-07-22 | Last updated: 2010-07-22

Credits: Kendra Giesey Yosr Bouhlal BioExtract Server for Genomics

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Chemistry Web service set description file

Created: 2010-07-22 12:14:15

Credits: Alex Nenadic

License: Creative Commons Attribution-Share Alike 3.0 Unported License

File type: XML

Comments: 0 | Viewed: 28 times | Downloaded: 67 times

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retrieve nucleotide sequence and do a VecS... (1)

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retrieve nucleotide sequence and do a VecScreen from DDBJ Web services : A system for quickly identifying segments of a nucleic acid sequence that may be of vector origin   informations on Web services available at http://xml.nig.ac.jp/index.html accession : AB000100

Created: 2010-07-21 | Last updated: 2010-09-01

Credits: Lebreton

retrieve nucleotide sequence and do a BLAS... (1)

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retrieve nucleotide sequence and do a BLAST with options from DDBJ Web services informations on Web services available at http://xml.nig.ac.jp/index.html example accession : AB000100 database : DDBJ program : blastn param : -b 5 -m 7

Created: 2010-07-21 | Last updated: 2010-07-21

Credits: Lebreton

retrieve nucleotide sequence and do a high... (4)

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retrieve nucleotide sequence and do a high speed BLAST and extract position from DDBJ Web services informations on Web services available at http://xml.nig.ac.jp/index.html example accession : AB000100 database : DDBJ program : blastn param : -b 5 -m 7

Created: 2010-07-21 | Last updated: 2010-09-07

Credits: Lebreton

retrieve nucleotide sequence and do a BLAS... (1)

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retrieve nucleotide sequence and do a BLAST and extract position from DDBJ Web services informations on Web services available at http://xml.nig.ac.jp/index.html example : accession : AB000100 database : DDBJ program : blastn    

Created: 2010-07-21 | Last updated: 2010-07-21

Credits: Lebreton

Attributions: BLAST using DDBJ service

retrieve protein sequence and do a BLAST w... (1)

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retrieve protein sequence and do a BLAST with options from DDBJ Web services informations on Web services available at http://xml.nig.ac.jp/index.html exxample accession : Q9NRA8 database : UNIPROT program : blastp param : -b 5 -m 7    

Created: 2010-07-21 | Last updated: 2010-09-01

Credits: Lebreton

retrieve protein sequence and do a high sp... (1)

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retrieve protein sequence and do a high speed BLAST and extract position from DDBJ Web services informations on Web services available at http://xml.nig.ac.jp/index.html example accession : Q9NRA8 database : ddbjbct program : tblastn param : -b 100 -v 100

Created: 2010-07-21 | Last updated: 2010-07-21

Credits: Lebreton

retrieve protein sequence and do a BLAST a... (1)

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retrieve protein sequence and do a BLAST and extract position from DDBJ Web services   informations on Web services available at http://xml.nig.ac.jp/index.html example accession : Q9NRA8 database : UNIPROT program : blastp  

Created: 2010-07-21 | Last updated: 2010-07-21

Credits: Lebreton

Attributions: BLAST using DDBJ service

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Chemistry Web service set

Created: 2010-07-20 13:16:40 | Last updated: 2010-09-07 09:31:40

2 items in this pack

Comments: 0 | Viewed: 85 times | Downloaded: 45 times

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

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

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

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