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Natural product likeness filter

Created: 2011-05-13 19:35:39 | Last updated: 2011-08-29 14:25:47

3 items in this pack

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Split text/string into its lines and filte... (2)

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When retrieving a URL or soemthing alike, one can often identify the region of interest as a single line. Besides the expected output, also some interim values, like the lines split are forwarded, to allow some straight-forward cascading of filters with reduced redundancy.

Created: 2009-08-19

Credits: Steffen Möller

Generate Atom Signatures of molecules give... (1)

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Reference: Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries Peter Ertl,* Silvio Roggo, and Ansgar Schuffenhauer Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland http://peter-ertl.com/reprints/Ertl-JCIM-48-68-2008.pdf    The natural product likeness scorer implemented by Peter Ertl was originally devised to screen large compound libraries for natural product likeness in drug designing studies. His work is re...

Created: 2011-05-13 | Last updated: 2011-05-13

Credits: Kalai

Scoring small molecules for metabolite lik... (2)

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 Prerequisite:   - CDK -Taverna Plugin 0.5.1 http://www.ts-concepts.de/cdk-taverna2/plugin/ - To run this workflow the atom_signatures file of Natural product(NP), Synthetic Molecules(SM) and query structures are needed - This could be generated from GenerateAtomSignatures.t2flow http://www.myexperiment.org/workflows/2120/download?version=1   Description of input ports : NP_file: needs precomputed Atom_signatures of desired Natural product structu...

Created: 2011-05-13 | Last updated: 2012-03-18

Credits: Kalai

Plotting distribution of natural product l... (1)

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 Prerequisite:  CDK -Taverna Plugin 0.5.1 http://www.ts-concepts.de/cdk-taverna2/plugin/ - To run this workflow you need a Score file which is written to text file.  - This could be generated from ScorerActivity.t2flow http://www.myexperiment.org/workflows/2121/download?version=1   Description of input ports : score_file: Path to file name that has pre computed scores. Note: While passing file as input it could be passed as list of many files or single fi...

Created: 2011-05-13 | Last updated: 2011-05-13

Credits: Kalai

NGS : Filtrer fastq reads with N (1)

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Filter FastQ file and delete sequences with N

Created: 2014-02-27 | Last updated: 2014-06-10

Credits: Ylebras

NGS : Group and filter mapped reads (1)

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Filter and group reads from a mapping Bam file

Created: 2014-03-05 | Last updated: 2014-06-10

Credits: Ylebras

NGS : RNAseq workflow part 1 from Tophat t... (1)

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Remove duplicates from Tophat BAM output files and filter

Created: 2014-03-04 | Last updated: 2014-06-10

Credits: Ylebras

Population genomics : From Blast xml forma... (1)

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Parse Blast XML results to obtain species specifics sequences

Created: 2014-02-27 | Last updated: 2014-06-10

Credits: Ylebras

Transcritomics : eQTL after data extractio... (1)

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Format raw files from Feature extraction output (Agilent array matrix file) to have individual in columns and genes in rows

Created: 2014-03-04 | Last updated: 2014-06-10

Credits: Ylebras

Filter concepts with profiles (4)

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Purpose: Filter a list of concept id(s) by returning only those with a concept profile in the database.

Created: 2012-09-14 | Last updated: 2014-07-14

Credits: Kristina Hettne Reinout van Schouwen Martijn Schuemie BioSemantics