This directory contains 8 workflows.
This flow loads in some public data, generates fingerprints, and then does hierarchical clustering. Requirements: - RDKit Community nodes
Demonstrates standard reaction-based library enumeration. The dataset used in this example workflow was taken from ZINC […]
This workflow shows template-based enumeration (attaching side chains to a core). This flow also uses the constrained coordinate generation to make sure […]
This workflow demonstrates use of the chemical transformation node, which applies a reaction repeatedly to a set of inputs. The dataset used in this […]
This workflow demonstrates use of some of the RDKit's 3D functionality, including 2D->3D conversion and geometry optimization. The dataset used in this […]
Demonstrates use of RDKit functionality to identify the likely scaffold for a set of compounds from a paper and then determine the sidechains from the […]
Demonstrates using RDKit functionality directly inside the Java Snippet node. Requires KNIME 3.3+.
Demonstrates using KNIME text mining nodes to do chemical topic modeling following the approach described in https://dx.doi.org/10.1021/acs.jcim.7b00249
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