Features

General Features

Python Scripting	Program in C++	command line interface for batch processing	graphical user interface (DNG)
License OpenStructure is released under the LGPL Version 3 license.

Molecular structures are a central aspect of OpenStructure and a rich understanding of macromolecular structure datasets with access to atoms, residues, chains, bonds and torsions is offered.

• Intuitive representation of structural subsets, so-called EntityViews, that can be created with a dedicated query language or constructed manually for more complex cases.
• Real-time rendering of molecular structures
• Interactive Analysis of Trajectories
• Support for common file formats such as PDB, mmCIF, SDF, PQR
• Read more about molecular structures in OpenStructure

Scoring Against Reference

• Comparing a model against a reference with a wide variety of scores.
• Oligomeric scores for macromolecular complexes: lDDT, QS-score, DockQ, GDT, RMSD, and more.
• Ligand scores for small molecules: lDDT-PLI, RMSD.
• Programmatic API (Scorer for oligomeric macromolecules and LigandScorer for small molecules).
• Command line interface with dedicated actions to compare two macromolecular structures or two structrures with ligands.

• Processing tools for both 2-dimensional images and 3-dimensional density maps.(Masks, real and Fourier space filters, correlation)
• Support for the most common formats used in the fields of x-ray, electron crystallography, and atomic force microscopy.
• Visualization of density maps as iso-surfaces and density slices.
• Conversion of molecular structures into density maps
• Read more about density maps and images

• Tight integration with molecular structures: Map back and forth between structures and alignments.
• Calculate conservation scores from alignments.
• Convenient methods to manipulate alignments: Cutting, shifting, and removing of columns.
• file formats.

• Rendering of molecular structures, surfaces, density maps and geometric Objects.
• Rendering parameters such as colring can be adjusted programmatically and in a convenient user interface.
• Experimental export to POVray.