Fragments to MMPs (deprecated)

Manipulator

This node implements the Hussain and Rea algorithm for finding Matched Molecular Pairs in a dataset. The node takes an input table of fragments generated either by the MMP Molecule Fragment node and generates an output table of matched molecular pairs (MMPs)

The node requires two SMILES input columns, representing the 'key' (unchanging atoms) and 'value', and a string column containing the ID. The node will attempt to auto-guess these column selections based on the default names for the columns output by the fragment node.

Optionally, the user can specify that the table is pre-sorted by keys. If this option is selected, then the user can allow checking of the output for correct sorting, in which case, the node will fail if an earlier key is found again later in the table. This method uses less memory, as the entire input table does not have to be loaded into memory. For anything other than small datasets, the user is recommended to pre-sort the input table by key, and then use this setting.

Any attachment point fingerprint(s) generated during fragmentation are passed through and attached to the appropriate transformations

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

1.J. Hussain and C Rea, " Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large datasets ", J. Chem. Inf. Model. , 2010, 50 , 339-348 (DOI: 10.1021/ci900450m ).

Input Ports

  1. Type: Data
    Fragmented molecule key-value pairs

Output Ports

  1. Type: Data
    Matched pair transformations

Extension

This node is part of the extension

Vernalis KNIME Nodes

v1.20.3

Short Link

Drag node into KNIME Analytics Platform