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MS-ready_​2.5.8-knime_​4.1

Standardization workflow for QSAR-ready chemical structures pretreatment.
Structure parsing Inorganics filter InChi/ Canonical SMILES Remove Duplicates Write results Componenet separator Metals/Metallo-organics filter Standardize StructuresNode 158Node 180Node 189Node 191Node 223Node 225Node 322Node 1222Node 1234Node 2129Node 2232Node 2251Node 2263Node 2267Node 2271Node 2411Node 2585Node 2588Node 2591Node 2815Node 3289Node 3290Node 3303Node 3311Node 3423Node 3435Node 3436Node 3437Node 3438Node 3449Node 3451Node 3452Node 3457Node 3459Node 3462Node 3466Node 3467Node 3470Node 3472Node 3473Node 3535Node 3537Node 3589Node 3591Node 3592Node 3594Node 3611Node 3615Node 3621Node 3622Node 3623Node 3624Node 3625Node 3626Node 3634Node 3635Node 3641Node 3647Node 3648Node 3649Node 3650Node 3652Node 3653Node 3655Node 3656Node 3661Input Sorter Feature Remover Hydrogen Remover Dearomatizer String Manipulation String Manipulation Feature Remover Metanode Column Resorter MolConverter Column Filter MarvinSketch String Manipulation Column Filter Table Creator SubstructureMatcher Speedy SMILESCharge Count SubstructureMatcher Concatenate Column Resorter Column Rename Column Rename Valence Checker String Manipulation Column Resorter MolConverter Valence Checker Column Rename SubstructureMatcher Output Row Filter Size String Manipulation End IF Flow Variable IF Switch(Flow Variable Value) End IF IF Switch End IF GroupBy Number To String Number To String Canonical SMILES Column Filter String Manipulation Structure Checker Flow Variable IF Switch(Flow Variable Value) Column Selection columnFilter selectColumns End IF End IF SDF_read SMI_read CSV-XLS_read Structure Checker Metanode Metanode process Input Row Filter ReferenceRow Filter Table Creator Table Creator String Manipulation ReferenceRow Filter Tauto/Neut non aromatized String Manipulation String Manipulation Concatenate Concatenate Concatenate Concatenate Structure parsing Inorganics filter InChi/ Canonical SMILES Remove Duplicates Write results Componenet separator Metals/Metallo-organics filter Standardize StructuresNode 158Node 180Node 189Node 191Node 223Node 225Node 322Node 1222Node 1234Node 2129Node 2232Node 2251Node 2263Node 2267Node 2271Node 2411Node 2585Node 2588Node 2591Node 2815Node 3289Node 3290Node 3303Node 3311Node 3423Node 3435Node 3436Node 3437Node 3438Node 3449Node 3451Node 3452Node 3457Node 3459Node 3462Node 3466Node 3467Node 3470Node 3472Node 3473Node 3535Node 3537Node 3589Node 3591Node 3592Node 3594Node 3611Node 3615Node 3621Node 3622Node 3623Node 3624Node 3625Node 3626Node 3634Node 3635Node 3641Node 3647Node 3648Node 3649Node 3650Node 3652Node 3653Node 3655Node 3656Node 3661Input Sorter Feature Remover Hydrogen Remover Dearomatizer String Manipulation String Manipulation Feature Remover Metanode Column Resorter MolConverter Column Filter MarvinSketch String Manipulation Column Filter Table Creator SubstructureMatcher Speedy SMILESCharge Count SubstructureMatcher Concatenate Column Resorter Column Rename Column Rename Valence Checker String Manipulation Column Resorter MolConverter Valence Checker Column Rename SubstructureMatcher Output Row Filter Size String Manipulation End IF Flow Variable IF Switch(Flow Variable Value) End IF IF Switch End IF GroupBy Number To String Number To String Canonical SMILES Column Filter String Manipulation Structure Checker Flow Variable IF Switch(Flow Variable Value) Column Selection columnFilter selectColumns End IF End IF SDF_read SMI_read CSV-XLS_read Structure Checker Metanode Metanode process Input Row Filter ReferenceRow Filter Table Creator Table Creator String Manipulation ReferenceRow Filter Tauto/Neut non aromatized String Manipulation String Manipulation Concatenate Concatenate Concatenate Concatenate

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: kmansour
Created at: 2014-01-28
On NodePit since: 2022-02-04
Last update: 2024-04-18
Created with KNIME version: v4.1.1
Tags: QSAROPERAStandardizationtautomersprediction

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