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NodeNode / Manipulator

Speedy SMILES Clean Charges

Community Nodes Vernalis Speedy SMILES Manipulations Streamable
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This node cleans the deprecated charge style using multiple repeated '+' or '-' characters, e.g. [Fe+++] becomes [Fe+3], [O--] becomes [O-2]. Single charges, e.g .[Fe+], [O-] are left unchanged.

Also, unrequired '1' counts are removed from e.g. [Na+1] and [Cl-1], becoming [Na+] and [Cl-] repsectively

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com

Node details

Input ports
  1. Type: Table
    SMILES
    SMILES
Output ports
  1. Type: Table
    Cleaned
    SMILES with charges cleaned

Extension

The Speedy SMILES Clean Charges node is part of this extension:

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