58 results
- Go to itemThis node extracts the column properties for the selected column(s) to a new table. The new table contains three String columns, …1
- Go to itemSplit structures by chain, molecule, or residue. Backend implementation $SCHRODINGER/run split_structure.py1
- Go to itemThis node trims rows of missing values from the start and end of the table, according to the settings. Consider the following tab…1
- Go to itemAdds hydrogen atoms to produce an all-atom structure. Backend implementation utilities/applyhtreat The command line tool applyhtr…0
- Go to itemThis script performs a pairwise superposition of multiple structures using the C-alpha atoms of selected residues. The reference …0
- Go to itemThis node appends plate and well IDs to a table. The user selects the plate size and fill direction. The node appends the followi…0
- Go to itemAssigns double and triple bonds to input structures based on molecular geometry (bond length, bond angles, and dihedral angles). …0
- Go to itemCalculate a Boltzmann population for selected entries and add it as a property. This calculates the Boltzmann energy (property 'r…0
- Go to itemCompares and writes a file that contains a subset of structures in file1 and file2, depending on the selected mode Backend implem…0
- Go to itemThis node extracts the username from a selected workflow credentials variable. This node was developed by Vernalis Research (Camb…0
- Go to itemDelete atoms from a structure file, based on a Maestro ASL expression. Backend implementation $SCHRODINGER/run delete_atoms.py0
- Go to itemThis node calculates the distance between two points in 1-D Euclidean space. The coordinates are contained in 2 numerical columns…0
- Go to itemThis node calculates the distance between two points in 2-D Euclidean space. The coordinates are contained in 4 numerical columns…0
- Go to itemThis node calculates the distance between two points in 3-D Euclidean space. The coordinates are contained in 6 numerical columns…0
- Go to itemThis node calculates the distance between two points in nD Euclidean space. The coordinates are contained in 2 columns of numeric…0
- Go to itemThis script calculates an entropy and Boltzmann-weighted energy (in kJ/mol) for multi-entries. The user can control the temperatu…0
- Go to itemThis node takes in structures in Maestro, Sdf and Mol2 formats and outputs the properties for the CTs, Atoms, and Bonds into thre…0
- Go to itemExtract properties from Maestro, Sequence and Alignment Cells. Note that the list of available properties can only be determined …0