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QSAR-ready_​2.5-beta6_​knime_​3.5

Standardization workflow for QSAR-ready chemical structures pretreatment.
Structure parsing Inorganics filter Standardize Structures InChi/ Canonical SMILES Remove Duplicates Write results Salts-solvents/mixtures/ Metallo-organics 3D CoordinatesNode 158Node 211Node 212Node 223Node 225Node 253Node 257Node 361Node 1185Node 1234Node 2232Node 2263Node 2267Node 2271Node 2815Node 3284Node 3287Node 3288Node 3289Node 3290Node 3297Node 3337Node 3339Node 3340Node 3341Node 3344Node 3423Node 3426Node 3434Node 3436Node 3438Node 3439Node 3440Node 3441Node 3442Node 3443Node 3444Node 3445Node 3446Node 3448Node 3449Node 3450Node 3451Node 3452Node 3457Node 3459Node 3462Node 3463Node 3465Node 3466Node 3467Node 3468Node 3469Node 3470Node 3535Node 3536Node 3537Node 3589Node 3591Node 3592Node 3594Node 3611Node 3615Node 3621Node 3622Node 3623Node 3624Node 3625Node 3626Node 3627Node 3634Node 3635Node 3636Input Output (2D&3D) Sorter RDKit GenerateCoords RDKit OptimizeGeometry String Manipulation String Manipulation Column Merger Concatenate(Optional in) RDKit Add Hs Column Rename Column Resorter Column Filter String Manipulation Column Filter Table Creator Column Resorter Tauto/Neut GroupBy Concatenate(Optional in) Column Rename Column Rename Metanode Table Creator ReferenceRow Filter Table Creator String Manipulation Column Resorter Column Resorter Column Resorter Concatenate(Optional in) Valence Checker SubstructureMatcher SubstructureMatcher Hydrogen Remover Dearomatizer Feature Remover Feature Remover IF Switch IF Switch End IF Output (2D||3D) End IF Row Filter Row Filter Size String Manipulation End IF Flow Variable IF Switch(Flow Variable Value) End IF IF Switch End IF IF Switch End IF Aromatize/Clean 2D non aromatized GroupBy Canonical SMILES Missing Value 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 Number To String process Input Number To String Number To String Structure parsing Inorganics filter Standardize Structures InChi/ Canonical SMILES Remove Duplicates Write results Salts-solvents/mixtures/ Metallo-organics 3D CoordinatesNode 158Node 211Node 212Node 223Node 225Node 253Node 257Node 361Node 1185Node 1234Node 2232Node 2263Node 2267Node 2271Node 2815Node 3284Node 3287Node 3288Node 3289Node 3290Node 3297Node 3337Node 3339Node 3340Node 3341Node 3344Node 3423Node 3426Node 3434Node 3436Node 3438Node 3439Node 3440Node 3441Node 3442Node 3443Node 3444Node 3445Node 3446Node 3448Node 3449Node 3450Node 3451Node 3452Node 3457Node 3459Node 3462Node 3463Node 3465Node 3466Node 3467Node 3468Node 3469Node 3470Node 3535Node 3536Node 3537Node 3589Node 3591Node 3592Node 3594Node 3611Node 3615Node 3621Node 3622Node 3623Node 3624Node 3625Node 3626Node 3627Node 3634Node 3635Node 3636Input Output (2D&3D) Sorter RDKit GenerateCoords RDKit OptimizeGeometry String Manipulation String Manipulation Column Merger Concatenate(Optional in) RDKit Add Hs Column Rename Column Resorter Column Filter String Manipulation Column Filter Table Creator Column Resorter Tauto/Neut GroupBy Concatenate(Optional in) Column Rename Column Rename Metanode Table Creator ReferenceRow Filter Table Creator String Manipulation Column Resorter Column Resorter Column Resorter Concatenate(Optional in) Valence Checker SubstructureMatcher SubstructureMatcher Hydrogen Remover Dearomatizer Feature Remover Feature Remover IF Switch IF Switch End IF Output (2D||3D) End IF Row Filter Row Filter Size String Manipulation End IF Flow Variable IF Switch(Flow Variable Value) End IF IF Switch End IF IF Switch End IF Aromatize/Clean 2D non aromatized GroupBy Canonical SMILES Missing Value 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 Number To String process Input Number To String Number To String

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