QSAR Descriptor Calculation Workflow

Created: 2011-02-18 10:53:32 Last updated: 2011-07-21 18:44:31

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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.

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Workflow Components

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Inputs (7)

Name	Description
OUT_TAGGED_SDF
IN_SDF
Elements
OUT_NOTTYPED_SDF
OUT_SALT_SDF
OUT_TIME_CSV
OUT_QSAR_CSV

Processors (14)

Name	Type	Description
Iterative_SDfile_Reader	taverna
Hueckel_Aromaticity_Detector	taverna
Add_Explicit_Hydrogens	taverna
Tag_Molecules_With_UUID	taverna
Molecule_Connectivity_Checker	taverna
Atom_Type_Filter	taverna
SDfile_Writer	taverna
SDfile_Writer_2	taverna
QSAR_Vector_Generator	taverna
SDfile_Writer_3	taverna
QSAR_Descriptor_Threaded	taverna
QSAR_Vector_To_CSV	taverna
CSV_File_Writer	taverna
CSV_File_Writer_2	taverna

Beanshells (0)

Outputs (0)

Datalinks (21)

Source	Sink
Elements	Iterative_SDfile_Reader:# Of Structures Per Iteration
IN_SDF	Iterative_SDfile_Reader:File
Add_Explicit_Hydrogens:Modified Structures	Hueckel_Aromaticity_Detector:Structures
Molecule_Connectivity_Checker:Accepted	Add_Explicit_Hydrogens:Structures
Hueckel_Aromaticity_Detector:All Modified Structures	Tag_Molecules_With_UUID:Structures
Atom_Type_Filter:Typed Structures	Molecule_Connectivity_Checker:Structures
Iterative_SDfile_Reader:Structures	Atom_Type_Filter:Structures
Atom_Type_Filter:NOT Typed Structures	SDfile_Writer:Structures
OUT_NOTTYPED_SDF	SDfile_Writer:File
Molecule_Connectivity_Checker:Rejected	SDfile_Writer_2:Structures
OUT_SALT_SDF	SDfile_Writer_2:File
QSAR_Descriptor_Threaded:Calculated Structures	QSAR_Vector_Generator:Structures
Tag_Molecules_With_UUID:Tagged Structures	SDfile_Writer_3:Structures
OUT_TAGGED_SDF	SDfile_Writer_3:File
Tag_Molecules_With_UUID:Tagged Structures	QSAR_Descriptor_Threaded:Structures
QSAR_Vector_Generator:Descriptor Names	QSAR_Vector_To_CSV:Descriptor Names
QSAR_Vector_Generator:Descriptor Vector	QSAR_Vector_To_CSV:Descriptor Vector
QSAR_Descriptor_Threaded:Time CSV	CSV_File_Writer:CSV Strings
OUT_TIME_CSV	CSV_File_Writer:File
QSAR_Vector_To_CSV:CSV String	CSV_File_Writer_2:CSV Strings
OUT_QSAR_CSV	CSV_File_Writer_2:File

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Information Workflow Type

Taverna 2

Information Uploader

Andreas Truszkowski

Information License

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Information Version 2 (latest) (of 2)

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Information Statistics

840 viewings

987 downloads

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Version History

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QSAR descriptor calculation workflow

Created by Andreas Truszkowski on Friday 18 February 2011 10:53:32 (UTC)
QSAR Descriptor Calculation Workflow

Created by Andreas Truszkowski on Friday 18 February 2011 10:58:10 (UTC)

Last edited by on Thursday 21 July 2011 18:44:31 (UTC)

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