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MolConverter

StreamableChemAxon/Infocom Marvin Extensions version 4.0.0.v191500 by Infocom Corporation

MolConverter converts between various data types.

Options

Structure column: The column in the input data table containing structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Input Ports

: Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

: Output table that contains converted structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Best Friends (Outgoing)

SDF Writer (10 %)
RDKit From Molecule (4 %)
CSV Writer (4 %) Streamable
Joiner (4 %)
Column Filter (3 %) Streamable
GroupBy (3 %)
Column Rename (2 %) Streamable
MarvinView (2 %)
Reference Row Filter (2 %)
RDKit Canon SMILES (2 %) Streamable
MolConverter (1 %) Streamable
Molfile Writer (1 %)
Mol2 Writer (1 %)
OpenBabel (1 %)
String Manipulation (1 %) Streamable
Excel Writer (XLS) (1 %)
Validation and Normalisation (1 %)
MarvinSpace (1 %)
Row Filter (1 %) Streamable
Substructure Matcher (< 1 %)
RowID (< 1 %) Streamable
Structure Converter (< 1 %)
RDKit Fingerprint (< 1 %) Streamable
ChEMBLdb Connector Input (< 1 %)
Loop End (< 1 %)
Concatenate (< 1 %) Streamable
Renderer to Image (< 1 %)
Interactive Table (local) (< 1 %)
Molecule Type Cast (< 1 %) Streamable
Fingerprints (< 1 %)
RDKit Chemical Transformation (< 1 %)
RDKit Molecule Substructure Filter (< 1 %)
Sorter (< 1 %)
Molecule to CDK (< 1 %)
RDKit Two Component Reaction (< 1 %)
Row Splitter (< 1 %) Streamable
Reference Row Splitter (< 1 %)
~~XLS Writer~~ (< 1 %) Deprecated
Molecular Properties (< 1 %)
CIR (< 1 %)
R-Group Decomposer (< 1 %)
Standardizer (< 1 %)
SDF Stripper (< 1 %)
RDKit Descriptor Calculation (< 1 %) Streamable
RDKit One Component Reaction (< 1 %)
RDKit To InChI (< 1 %) Streamable
Atom Replacer (< 1 %)
Canonical SMILES (< 1 %)
Dearomatizer (< 1 %)
InChi (< 1 %)
Substructure Match Counter (< 1 %)
Table Row to Variable (< 1 %)
Table Row To Variable Loop Start (< 1 %)
Table Writer (< 1 %)
Java Snippet (< 1 %) Streamable
Chunk Loop Start (< 1 %)
Concatenate (Optional in) (< 1 %) Streamable
Column Resorter (< 1 %) Streamable
Column Splitter (< 1 %) Streamable
SDF Extractor (< 1 %)
Math Formula (< 1 %) Streamable
External Tool (Labs) (< 1 %)
R Source (Workspace) (< 1 %)
SMARTS Query (< 1 %)
RDKit Generate Coords (< 1 %) Streamable
RDKit From InChI (< 1 %) Streamable
RDKit Salt Stripper (< 1 %)
RDKit Structure Normalizer (< 1 %)
RDKit Substructure Filter (< 1 %)
Generate 3D Coordinates (< 1 %)
Chemical Space Synthesizer (< 1 %)
Filter Duplicates (< 1 %)
MOE Descriptors (< 1 %)
Retrosynthetic Synthesizability (< 1 %)
Wash (< 1 %)
Molecule Properties (< 1 %)
Knime To SDF Port (< 1 %)
Data to Report (< 1 %)
Molecule-to-MAE (< 1 %)
PMI Calculation (< 1 %)
Speedy SMILES Charge Count (< 1 %) Streamable
Speedy SMILES Remove Multicomponent molecules Splitter (< 1 %) Streamable
Advanced MolConverter (< 1 %) Streamable
MolExporter (< 1 %) Streamable
MoleculeTransform (< 1 %)
Chemical File Writer (< 1 %)
~~Cell Splitter~~ (< 1 %) Deprecated
Column Auto Type Cast (< 1 %)
Column Appender (< 1 %) Streamable
Constant Value Column (< 1 %) Streamable
Partitioning (< 1 %)
String Replacer (< 1 %) Streamable
Value Counter (< 1 %)
Rule Engine (< 1 %) Streamable
Rule-based Row Splitter (< 1 %) Streamable
SDF Inserter (< 1 %)
Smiles Directory Writer (< 1 %)
Parallel Chunk Start (< 1 %)
MoSS (< 1 %)
Rule Viewer (local) (< 1 %)
Java Snippet (simple) (< 1 %)
Standardizer (< 1 %)
CIR (< 1 %)
Standardize (< 1 %)
Lipinski's Rule-of-Five (< 1 %)
Substructure Search (< 1 %)
RDKit Kekulizer (< 1 %) Streamable
RDKit Molecule Extractor (< 1 %)
RDKit Find Murcko Scaffolds (< 1 %) Streamable
RDKit To Molecule (< 1 %) Streamable
RDKit Remove Hs (< 1 %) Streamable
Tautomer Generator (< 1 %)
Compute LeadIT Docking (< 1 %)
Chemical Space Enumerator (< 1 %)
Assess Affinity with Hyde in SeeSAR (< 1 %)
Write SDF (< 1 %)
Atomic Fractions (< 1 %)
Conformations (< 1 %)
Energy Minimizer (< 1 %)
SVL Snippet (< 1 %)
Substructure Search (< 1 %)
Wash (< 1 %)
DOMPE Fingerprint Calculator (< 1 %)
MOE Fingerprints (< 1 %)
~~InChI~~ (< 1 %) Deprecated
Pharmacophore Search (< 1 %)
Scaffold Classification Approach (< 1 %)
Set Molecule Name (< 1 %)
Substructure Search (< 1 %)
SVL Snippet (< 1 %)
Write ASCII (< 1 %)
Torch/Forge Molecule Viewer (< 1 %)
Predictor (< 1 %)
Reaxys Bioactivities (< 1 %)
Reaxys Reactions (< 1 %)
Reaxys Substances (< 1 %)
Combinatorial Reaction Enumeration (beta) (< 1 %)
Component Separator (< 1 %)
Feature Remover (< 1 %)
Hydrogen Adder (< 1 %)
Hydrogen Remover (< 1 %)
Isomer Enumerator (< 1 %)
Generate 2D Coordinates (< 1 %)
Murcko Scaffold (< 1 %)
Reaction Automapper (< 1 %)
Reaction Splitter (< 1 %)
Molecule Transformation (beta) (< 1 %)
ICon Conformer Generator (< 1 %)
AutoDock Vina (< 1 %)
Spotfire STDF File Writer (< 1 %)
PIBR InChI Generator (< 1 %)
PIBR Wash Structure (< 1 %)
Molecule Descriptor (< 1 %)
Molecule 3D Viewer (< 1 %)
Newlead (< 1 %)
R-Group Decomposer Extended (< 1 %)
AutoQSAR Build Model (< 1 %)
Run Maestro Command (< 1 %)
Set Molecule Title (< 1 %)
Stereoizer (< 1 %)
Speedy SMILES Chiral Centre Count (< 1 %) Streamable
Speedy SMILES Element Count (C, N, O) (< 1 %) Streamable
Speedy SMILES Clean Bonds (< 1 %) Streamable
Align To Principal Axes (< 1 %)
MMP Molecule Fragment (RDKit) (< 1 %) Streamable
~~MMP Molecule Filter~~ (< 1 %) Deprecated
Uniquify IDs (< 1 %)
PDB Property Extractor (< 1 %) Streamable
SMARTSViewer (< 1 %) Streamable
R Snippet (< 1 %)
BARD Search by Structure (< 1 %)
JChem Oracle Cartridge (< 1 %)
LibraryMCS (< 1 %) Streamable
Set MolName And Comment (< 1 %) Streamable
Split Into Fragments (< 1 %) Streamable
Standardizer (< 1 %) Streamable
Tautomers (< 1 %) Streamable
Cyp Score (< 1 %)
Chemical Search (< 1 %)
Chemical Search (< 1 %)
~~Ligands and Proteins Viewer~~ (< 1 %) Deprecated
~~Proteins Viewer~~ (< 1 %) Deprecated
SyGMa Metabolites (< 1 %)
ChemSpider (< 1 %)
CheS-Mapper (< 1 %)
Duplicate Remover (< 1 %)
Reaction Vector Database Writer (< 1 %)
Reaction Vector Structure Generator (< 1 %)
De Novo Structure Generator (< 1 %)
Comparisonofmolecules (< 1 %)
RSV Database Writer (Multi-Threaded) (< 1 %)
RSV Database Writer (< 1 %)
Reaction Vector Generator (< 1 %)
Wildcard Parsing Node 2 - Halogen Builder (< 1 %)
Molecule Sanitizer (< 1 %)
Starting Material Generator (< 1 %)
Desirability Ranking (< 1 %)
Activity Cliffs Viewer (< 1 %)
Similarity Viewer (< 1 %)
String to Molecule (< 1 %)
Table to String (< 1 %)
Copy/Move Files (< 1 %)
Table Column to Variable (< 1 %)
Database Looping (legacy) (< 1 %)
Parameterized Database Query (legacy) (< 1 %)
Create Bit Vector (< 1 %)
Bootstrap Sampling (< 1 %)
Cell Replacer (< 1 %) Streamable
Column Comparator (< 1 %) Streamable
~~Number To String~~ (< 1 %) Deprecated
~~String To Number~~ (< 1 %) StreamableDeprecated
Column Aggregator (< 1 %) Streamable
Column to Grid (< 1 %)
HiLite Row Splitter (< 1 %)
Pivoting (< 1 %)
Row Sampling (< 1 %)
Set Operator (< 1 %)
Transpose (< 1 %)
Unpivoting (< 1 %)
Rule-based Row Filter (< 1 %) Streamable
Statistics (< 1 %)
Create Temp Dir (< 1 %)
Extract Table Dimension (< 1 %)
Scatter Plot (local) (< 1 %)
Save Workflow (< 1 %)
ColumnTextConverter (< 1 %)
WrappedNode Output (< 1 %)
k-Medoids (< 1 %)
Similarity Search (< 1 %)
MoSS MCSS Molecule Similarity (< 1 %)
Excel Sheet Appender (XLS) (< 1 %)
Java Edit Variable (simple) (< 1 %)
Java IF (Table) (< 1 %)
Dictionary Tagger (< 1 %) Streamable
Column Filter (< 1 %)
Table View (< 1 %)
Table Editor (< 1 %)
JSON Schema Validator (< 1 %)
Columns to JSON (< 1 %) Streamable
ImgPlus to PNG Images (< 1 %)
Feature Inserter (< 1 %)
Multi Feature Inserter (< 1 %)
Distance Matrix to Network (< 1 %)
~~Python Script (1⇒1)~~ (< 1 %) Deprecated
~~Python View~~ (< 1 %) Deprecated
Python Script (1⇒2) (< 1 %)
Python Script (2⇒2) (< 1 %)
Dragon 7.0 Descriptors (< 1 %)
pKa (< 1 %)
PKa (< 1 %)
Inchi (< 1 %)
Graph Reducer (< 1 %)
Tautomers (< 1 %)
Converter (< 1 %)
Lhasa Type Caster (< 1 %)
Lhasa Type Caster (< 1 %)
SMARTCyp 2.4.2 (< 1 %)
WhichCyp 1.2 (< 1 %)
Transformation Applier (< 1 %)
Sarah Model Maker (< 1 %)
WhichCyp 1.0 (replaced) (< 1 %)
2D Coordinates (< 1 %)
3D Coordinates (< 1 %)
3D D-Moments (< 1 %)
3D D-Similarity (< 1 %)
XLogP (< 1 %)
Fingerprint Similarity (< 1 %)
Hydrogen Manipulator (< 1 %)
OPSIN (< 1 %)
3D Viewer (< 1 %)
Presto Request (< 1 %)
RDKit Add Hs (< 1 %) Streamable
RDKit Aromatizer (< 1 %) Streamable
RDKit Functional Group Filter (< 1 %)
RDKit Interactive Table (< 1 %)
RDKit MCS (< 1 %)
RDKit Molecule Fragmenter (< 1 %)
RDKit Open 3D Alignment (< 1 %)
RDKit Optimize Geometry (< 1 %) Streamable
RDKit R Group Decomposition (< 1 %)
RDKit SDF Difference Checker (< 1 %)
RDKit SMILES Headers (< 1 %)
RDKit Substructure Counter (< 1 %)
PaDEL-Descriptor (< 1 %)
ChEBI Searcher (< 1 %)
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Workflows

Installation

To use this node in KNIME, install ChemAxon/Infocom Marvin Extensions Feature from the following update site:

KNIME 4.0

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