Workflows

QSAR Descriptor Calculation Workflow (2)

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This workflow calculates QSAR properties and saves them as a CSV file. The molecules are read iteratively from a SD file. Additionally it writes out the molecules with unknown atom types, salt counter ions, curated molecule library with UUIDs and the used calculation time of every QSAR descriptor as a CSV file.Furthermore explicit hydrogens are added and a Hueckel aromaticity detection is performed.

Created: 2011-02-18 | Last updated: 2011-07-21

Reaction Enumeration (1)

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This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. The SD files contain the educt lists for the enumeration. The products of the enumerated reaction are stored as RXN files and also a PDF will be created which visualizes the resulting reactions.

Created: 2011-02-18 | Last updated: 2011-07-21

Weka Regression from XRFF file. (1)

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The here shown workflow splits the given data into a training set and a test set. Afterwards a machine learning model is created by the Weka Regression worker which is evaluated by the Evaluate Regression Results as PDF worker. The resulting sets are stored as XRFF files in the folder determined by the OUT TRAIN XRFF and OUT TEST XRFF input ports. The calcualted machine learning models and the evaluation results are saved in the folder of OUT MODEL input port

Created: 2011-07-21 | Last updated: 2011-07-21

Substructure filter (1)

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No description

Created: 2011-07-21 | Last updated: 2011-07-21

QSAR CSV to Weka Regression Dataset (1)

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This workflow converts the molecular descriptor data from a CSV file to a Weka XRFF file. The workflow merges the retention time values from IN IDRT CSV with the molecular descriptor values from IN QSAR CSV to create a valid Weka regression set.

Created: 2011-07-21

Genetic Algorithm for Input Component Anal... (1)

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This workflow uses a genetic algorithm to optimize the given molecular descriptor set. Afterwards the workflow splits the data into a training set and test set and evaluates the results which are stored as PDF files.

Created: 2011-07-22

Merge QSAR descriptor CSV files (3)

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This workflow merges QSAR descriptor CSV files into a single CSV file. The workflow loads the CSV files from hard disk and builds a single QSAR descriptor vector. Afterwards the vector is converted in one single CSV file and saved to hard disk.

Created: 2010-12-09 | Last updated: 2011-07-21

Curate QSAR descriptor CSV file (2)

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This workflow erases descriptor entries which were not calculated. The QSAR data is loaded from a CSV file and afterwards processed by the Curate_QSAR_Vector worker. At the end the curated CSV file is written to hard disk.

Created: 2010-12-09 | Last updated: 2011-07-21

ART-2a Classification Result As PDF (2)

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This workflow classifies a given CSV file with the ART-2a algorithm. The results are visualized in a PDF file. The QSAR data is loaded from a CSV file and converted into a fingerprint items list which is the suitable data type for the ART-2a algorithm.

Created: 2010-12-09 | Last updated: 2011-07-21

ART-2a Classification Considering Differen... (2)

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This workflow classifies the given CSV files with the ART-2a algorithm. The results are visualized in a PDF file. The QSAR dara is loaded from CSV files and merged together by the Merge_QSAR_Vectors worker. Afterwards they are converted into a fingerprint items list which is the suitable data type for the ART-2a algorithm.

Created: 2010-12-13 | Last updated: 2011-07-21