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20220216 Pikairos Thyme Count Atoms Ocurrence in Formula

20220215 Pikairos Thyme Count Atoms Ocurrence in Formula

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Encapsulated below in a component called Count Atoms from Molecular Formula regexReplace(regexReplace($RESULT_SplitResultList$,"([A-Z,a-z]+)$", "$11"),"([A-Z,a-z]+)([0-9]+)","$1-$2")FinalAtom CountYour DataRenamemolecular_formulato MOLECULEKeep onlymolecular_formulacolumnregexReplace($RESULT$, "((?!^)[A-Z])", "-$1")Starting fromSMILES:Convert SMILESinto RDKiTMolecule formatStarting fromIUPAC:Convert IUPACinto RDKiTMolecule formatGenerate InChIfrom RDKiTMoleculeFormatGenerate InChIfrom RDKiTMoleculeFormatGenerate InChIfrom RDKiTMoleculeFormatExtractmolecular formulafrom the InchI CodeKeep onlymolecular_formulacolumnRenamemolecular_formulato MOLECULEFinalAtom CountThe same asabove but encapsulatedin a componentExtractmolecular formulafrom the InchI CodeFinalAtom CountKeep onlymolecular_formulacolumnRenamemolecular_formulato MOLECULEJoin forResultVerificationKeep onlyone sampleof MOLECULEResort Columnsfor comparisonreplaceChars($MOLECULE$, ".-", "")The same asabove but encapsulatedin a componentColumn Filter Cell Splitter Ungroup Cell Splitter Pivoting String Manipulation Missing Value InteractiveTable (local) Excel Reader Column Rename Column Filter String Manipulation Molecule Type Cast RDKit From IUPAC RDKit From Molecule RDKit To InChI RDKit To InChI Cell Splitter Column Filter Column Rename InteractiveTable (local) Count Atoms fromMolecular Formula Cell Splitter InteractiveTable (local) Column Filter Column Rename Joiner DuplicateRow Filter Column Resorter String Manipulation Count Atoms fromMolecular Formula Encapsulated below in a component called Count Atoms from Molecular Formula regexReplace(regexReplace($RESULT_SplitResultList$,"([A-Z,a-z]+)$", "$11"),"([A-Z,a-z]+)([0-9]+)","$1-$2")FinalAtom CountYour DataRenamemolecular_formulato MOLECULEKeep onlymolecular_formulacolumnregexReplace($RESULT$, "((?!^)[A-Z])", "-$1")Starting fromSMILES:Convert SMILESinto RDKiTMolecule formatStarting fromIUPAC:Convert IUPACinto RDKiTMolecule formatGenerate InChIfrom RDKiTMoleculeFormatGenerate InChIfrom RDKiTMoleculeFormatGenerate InChIfrom RDKiTMoleculeFormatExtractmolecular formulafrom the InchI CodeKeep onlymolecular_formulacolumnRenamemolecular_formulato MOLECULEFinalAtom CountThe same asabove but encapsulatedin a componentExtractmolecular formulafrom the InchI CodeFinalAtom CountKeep onlymolecular_formulacolumnRenamemolecular_formulato MOLECULEJoin forResultVerificationKeep onlyone sampleof MOLECULEResort Columnsfor comparisonreplaceChars($MOLECULE$, ".-", "")The same asabove but encapsulatedin a componentColumn Filter Cell Splitter Ungroup Cell Splitter Pivoting String Manipulation Missing Value InteractiveTable (local) Excel Reader Column Rename Column Filter String Manipulation Molecule Type Cast RDKit From IUPAC RDKit From Molecule RDKit To InChI RDKit To InChI Cell Splitter Column Filter Column Rename InteractiveTable (local) Count Atoms fromMolecular Formula Cell Splitter InteractiveTable (local) Column Filter Column Rename Joiner DuplicateRow Filter Column Resorter String Manipulation Count Atoms fromMolecular Formula

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Created by: Molina
Created at: 2022-02-15
On NodePit since: 2022-02-16
Last update: 2024-12-26
Created with KNIME version: v4.4.1

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