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Workflows

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Ingo Mierswa

Transform Attribute Names to Upper Case (S... (1)

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This process uses a Script operator which transforms the attribute names of the input example set into UPPER case.

Created: 2010-06-06

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Sebastian land

Prepending common prefix to attributes (1)

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This process shows how one can add a common prefix to a subset of attributes. First a subset might be defined by the attribute set selection parameters of the rename by replacing operator. Then one can make use of the capturing group functionality of regular expressions to insert the original name into the replacement.

Created: 2010-06-04

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Sebastian land

Combining nominal attributes with missing (1)

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This process will show how one can combine nominal values of attributes that contain missing values. A generate attribute operator is used and hence forbidden characters must first be replaced. After this, a condition in the generation ensures that no question mark (standing for missing value) will be shown in the result, if any of the two combined attributes is known.

Created: 2010-06-04

Pipeline Pilot

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Paul Dobson

M5 Charge Matching (1)

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The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithm M5 which ionises molecules at pH 7 prior to matching, restores original structures.

Created: 2010-06-03

Credits: Paul Dobson

Pipeline Pilot

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Paul Dobson

M4 Tautomer Matching (1)

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The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithm M4 which generates canonical tautomers prior to matching, matches, then restores original structures.

Created: 2010-06-03

Credits: Paul Dobson

Pipeline Pilot

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Paul Dobson

M3 Non-stereo Matching (1)

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The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithm M3 which strips stereochemical information from molecules, performs exact matching, and restores stereochemistry.

Created: 2010-06-03

Credits: Paul Dobson

Pipeline Pilot

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Paul Dobson

M2 Similarity Matching (1)

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The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithm M2 which reads molecules from two sources and produces clusters of highly similar molecules.

Created: 2010-06-03

Credits: Paul Dobson

Pipeline Pilot

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Paul Dobson

M1 Exact Matching (1)

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The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithm M1 which matches fully specified molecules on the basis of their canonical representations.

Created: 2010-06-03

Credits: Paul Dobson

Pipeline Pilot

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Paul Dobson

C1 Combined Workflow (1)

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The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithms M1-M5 in one workflow, yielding a sparse matrix of matches annotated by match types.

Created: 2010-06-03 | Last updated: 2010-06-03

Credits: Paul Dobson

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