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Structure Manipulation

This category contains 4 nodes.

Add Hydrogens

Adds hydrogen atoms to produce an all-atom structure.

Delete Atoms

Delete atoms from a structure file, based on a Maestro ASL expression.

Extract Atom/bond Properties

This node takes in structures in Maestro, Sdf and Mol2 formats and outputs the properties for the CTs, Atoms, and Bonds into three different output tables

Split by Structure

Split structures by chain, molecule, or residue.