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RDKit SDF Difference Checker

RDKit Nodes for Knime version 4.0.1.v202006261025 by NIBR

Compares SDF strings of two columns and fails if differences are found. A tolerance range can be defined for comparing floating point numbers. There is no "real" SDF logic in this node. It simply does the following: First it removes all operating system specific characters and removes all white spaces that are found in a row replacing them by a single space. Then it walks through all remaining items which are now separated by single spaces and compares them. If a numeric value is encountered that includes a floating point, it will try to parse it as a double number, and if this succeeds for both sides, it will compare the numbers with each other. For the comparison we can specify a tolerance.

Options

SDF column (table 1)
The first input column with SDF strings.
SDF column (table 2)
The second input column with SDF strings.
Tolerance for all floating point numbers
Every floating point number in the SDF string to be compared is allowed to have this tolerance range.
Fail on first encountered difference
Set to true to fail immediately when the first difference has been encountered. Set to false to walk through the tables until the end to find more differences (console output) and then fail and report the first encountered difference.
Limit console output about different rows to
To avoid that the console gets cluttered with all differences that may be found you may set a limit here. Default is 3.

Input Ports

Icon
SDF strings to be compared
Icon
SDF strings to be compared

Best Friends (Incoming)

Installation

To use this node in KNIME, install RDKit KNIME JUnit Test from the following update site:

KNIME 4.2

A zipped version of the software site can be downloaded here.

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Developers

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