Substructure 1
Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters. [Requires: […]
Substructure 1
Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters. [Requires: […]
Substructure 1-2
Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters. [Requires: […]
Similarity 1-2
Find the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures. [Requires: Canvas]
Substructure 1
Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters. [Requires: […]
02_SMARTSViewer
This workflow demonstrates a simple use case of rendering SMARTs strings sketched by a user in the MarvinSketch node using the SMARTSViewer node
Fragment_generator_synCor_Ubuntu_finalV1
Fragment_generator_synCor_Ubuntu_finalV1 The workflow can be used to generate novel fragments for FBDD using the "syntax corrected" dual encoder model […]
Installation 1-2
The Setup Diagnosis node reports possible problems in the plugin installation and set-up. KNIME_batch.py script is run to install KNIME features and update […]
Installation 2
The Setup Diagnosis node reports possible problems in the plugin installation and set-up. KNIME_batch.py script is run to install KNIME features and update […]