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
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 ).
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.
A zipped version of the software site can be downloaded here.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to email@example.com, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.