StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.29.0.v202102191243 by Vernalis (R&D), UK
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.
To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:
A zipped version of the software site can be downloaded here.
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