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Fragments to MMPs (deprecated)

Community NodesVernalisMatched Molecular Pairs (MMPs)Pair Generation

This node has been deprecated and its use is not recommended. Please search for updated nodes instead.

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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.

The input table can contain fragmentations from differing numbers of cuts, in which case this will be reeflected in the output table. Input tables containing Attachment Point Fingerprints will be passed through, as will the 'Number of Cuts' column if present.

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 ).

Node details

Input ports
  1. Type: Table
    Key-Value pairs
    Fragmented molecule key-value pairs
Output ports
  1. Type: Table
    MMP transforms
    Matched pair transformations

Extension

The Fragments to MMPs (deprecated) node is part of this extension:

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Related workflows & nodes

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