This node enumerates all possible options of all explicitly defined stereocentres. Where '@' or '@@' has been used as shorthand for OH1, OH2, TB1 or TB2, they will only be enumerated as the partial set ['@'.'@@']
The node has been re-written to avoid memory overflow errors in the original version when large numbers of isomers where being enumerated. However, enumeration of large numbers of isomers can take a very large amount of time. Users are strongly recommended to filter input tables after using the 'Speedy SMILES Possible Stereoisomer Count' node.
This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com
Options
Popular Predecessors
- Speedy SMILES Chiral Centre Count12 %
- Speedy SMILES Possible Stereoisomer Count10 %
- Column Filter10 %
- SDF Reader9 %
- RDKit Canon SMILES8 %
File Reader6 %- RDKit To Molecule3 %
- MolConverter3 %
Row Filter (deprecated)2 %- Value Counter2 %
- OpenBabel2 %
Python Snippet2 %- Molecule Type Cast2 %
- RDKit Interactive Table2 %
- Tautomer Generator1 %
- Advanced MolConverter1 %
- Tautomers1 %
- MarvinSketch1 %
- Table Creator1 %
Row Splitter (deprecated)1 %- CDK to Molecule1 %
- RDKit Add Hs1 %
- RDKit From Molecule1 %
- Speedy SMILES Explicit Chirality Filter1 %
- Speedy SMILES De-salt1 %
- Speedy SMILES Strip Stereochemistry1 %
- Load Text Files1 %
- XLS Enumerate Named Ranges1 %
- Numeric Row Splitter1 %
- RDKit From InChI1 %
- Isomer Enumerator1 %
- Speedy SMILES Explicit Chirality Splitter1 %
- Speedy SMILES Clean Bonds1 %
- Concatenate1 %
- Rule-based Row Splitter1 %
Views
- This node has no views
Workflows
- No workflows found
Links
- No links available
Developers
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.