This node extracts the column properties for the selected column(s) to a new table. The new table contains three String columns, …

Adds hydrogen atoms to produce an all-atom structure. Backend implementation utilities/applyhtreat The command line tool applyhtr…

This script performs a pairwise superposition of multiple structures using the C-alpha atoms of selected residues. The reference …

This node appends plate and well IDs to a table. The user selects the plate size and fill direction. The node appends the followi…

Assigns double and triple bonds to input structures based on molecular geometry (bond length, bond angles, and dihedral angles). …

Tests this workflow in batch execution. Backend implementation KNIME_batch.py

Calculate a Boltzmann population for selected entries and add it as a property. This calculates the Boltzmann energy (property 'r…

Compares and writes a file that contains a subset of structures in file1 and file2, depending on the selected mode Backend implem…

This node extracts the username from a selected workflow credentials variable. This node was developed by Vernalis Research (Camb…

Delete atoms from a structure file, based on a Maestro ASL expression. Backend implementation $SCHRODINGER/run delete_atoms.py

Delete Properties from Maestro CT

This node calculates the distance between two points in 1-D Euclidean space. The coordinates are contained in 2 numerical columns…

This node calculates the distance between two points in 2-D Euclidean space. The coordinates are contained in 4 numerical columns…

This node calculates the distance between two points in 3-D Euclidean space. The coordinates are contained in 6 numerical columns…

This node calculates the distance between two points in nD Euclidean space. The coordinates are contained in 2 columns of numeric…

This script calculates an entropy and Boltzmann-weighted energy (in kJ/mol) for multi-entries. The user can control the temperatu…

This node takes in structures in Maestro, Sdf and Mol2 formats and outputs the properties for the CTs, Atoms, and Bonds into thre…

Extract properties from Maestro, Sequence and Alignment Cells. Note that the list of available properties can only be determined …

Generate a SMARTS pattern for each input molecule Backend implementation gensmarts.py The script gen_smarts.py is used to impleme…

Generate unique SMILES strings for the input structures for the first output, repeated structures are listed in the second output…