Converts the elements in one of the input table's columns into an internal format (CDKCell), which can then be rendered as molecule or used for further computations. The target column must contain string representations of molecules (SDF, Mol2, SMILES [no stereo information], CML, InChI).
For on untyped InChI or SMILES string, the line notation is inferred. If the string starts with "InChI=", the InChI parser is used, the SMILES parser otherwise. The option's dialog will not automatically select an input column as a string cell may not contain the right input, in contrast to typed SDF, Mol2, or SMILES cells.
This node uses CDK classes to parse and display structures.
Options
Popular Successors
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- Molecular Properties4 %
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Joiner2 %- Connectivity1 %
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- Duplicate Row Filter< 1 %
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Excel Writer (XLS)< 1 %- Molecule to CDK< 1 %
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Row Filter (deprecated)< 1 %- Reference Row Filter< 1 %
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Table Writer< 1 %- Group Loop Start< 1 %
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XLS Writer< 1 %- 3D D-Moments< 1 %
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Number To String< 1 %Column Appender< 1 %- Column Resorter< 1 %
- Filter Apply< 1 %
- String Splitter (Regex)< 1 %
RowID< 1 %- RowID< 1 %
- Numeric Row Splitter< 1 %
- SDF Inserter< 1 %
- Atom Signatures< 1 %
- 3D WHIM< 1 %
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- Zip Files (legacy)< 1 %
Table Row To Variable Loop Start< 1 %Image Writer (Table Column)< 1 %CSV Writer< 1 %Database Delete< 1 %Loop End< 1 %Interval Loop Start< 1 %- Column List Loop Start< 1 %
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K Nearest Neighbor< 1 %- Linear Regression Learner< 1 %
Logistic Regression Learner< 1 %Regression Predictor< 1 %- Regression Predictor< 1 %
- PCA< 1 %
Random Forest Learner< 1 %- Add Empty Rows< 1 %
- Numeric Binner< 1 %
- Column Comparator< 1 %
- Correlation Filter< 1 %
- Cross Joiner< 1 %
- Reference Column Filter< 1 %
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Number To String (PMML)< 1 %- Number Rounder< 1 %
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- Bit Vector Distances< 1 %
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Excel Writer (XLS)< 1 %- Java Snippet (simple)< 1 %
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