QSAR Descriptor Calculation Workflow

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

Download Workflow

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.

Preview

Download as scalable diagram (SVG)

Run

Run this Workflow in the Taverna Workbench...

Option 1:

Copy and paste this link into File > 'Open workflow location...'
http://myexperiment.org/workflows/1903/download?version=2
[ More Info Expand ]

Workflow Components

Authors (0)

Titles (0)

Descriptions (0)

Dependencies (0)

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