IconTautomer prediction 

Generate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation. It ensures that the […]

Icon01_​Chemistry external tool 

The Chemistry external tool nodes can be used to parse a log file with basic shell commands or run any command line utilities. Quick form nodes can be used […]

IconMaestro commands 

The Run maestro command node is used to alter the formal charge of some atoms defined by an ASL and for altering the structure rendering before inspection […]

IconUnique molecule titles 

Ensure unique molecule titles (using the KNIME RowID or the Schrödinger dedicated node). This is useful in the context of Canvas. [Requires: Maestro, Canvas]

IconBioisoster replacement 

Functional groups are replaced with bioisosteres that are available in the literature. [Requires: Maestro]

IconMultiple Sequence Viewer 

Opens the Multiple Sequence Viewer panel to visualize sequences or edit an alignement. [Requires: Maestro]

IconMCSS 1-2 

Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this […]

IconValidate parameters 1 

Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare the results using an […]