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    GENERATING AND RENDERING STRUCTURES

    OEDepict TK

    OEDepict TK offers rapid 2D coordinate generation and artful rendering of chemical structures. 2D coordinates can be generated from connection tables (e.g. SMILES) or 3D structures. Multiple image file formats are supported including:

    • PNG (Portable Network Graphics)
    • PDF (Portable Document Format)
    • SVG (Scalable Vector Graphics)
    • Postscript
    • Encapsulated PostScript
    Process of molecule depiction.
    Process of molecule depiction.
    Example of various depiction styles.
    Example of various depiction styles.
    Example of highlighting styles available in OEDepict.
    Example of highlighting styles available in OEDepict.
    Example of molecule alignment based on MCS. The single bonds of the fit molecule are rotated to maximize its overlap with the reference structure.
    Example of molecule alignment based on MCS. The single bonds of the fit molecule are rotated to maximize its overlap with the reference structure.

    In addition to standard depiction routines, OEDepict TK provides a powerful graphics engine which supports:

    • Basic shape drawing
    • Highly customizable molecule depiction
    • Variety of highlighting styles
    • Customizable layout options (including grids and multi-page formatting)
    • Depictions aligned by MCS or substructure
    • MDL Query and MDL Reaction depictions

    For more detailed information on OEDepict TK, check out the link below:

    Documentation

    Cheminformatics

    The Cheminformatics suite of toolkits provides the core foundation upon which all the OpenEye applications and remaining toolkits are built.

    • OEChem TK Core chemistry handling and representation as well as molecule file I/O
    • OEDepict TK 2D Molecule rendering and depiction
    • Grapheme™ TK Advanced molecule rendering and report generation
    • GraphSim TK 2D molecular similarity (e.g. fingerprints)
    • Lexichem TK name-to-structure, structure-to-name, foreign language translation
    • MolProp TK Molecular property calculation and filtering
    • Quacpac TK Tautomer enumeration and charge assignment
    • MedChem TK Matched molecular pair analysis, fragmentation utilities, and molecular complexity metrics

    Modeling

    The Modeling suite of toolkits provides the core functionality underlying OpenEye's defining principle that shape & electrostatics are the two fundamental descriptors determining intermolecular interactions. Many of the toolkits in the Modeling suite are directly associated with specific OpenEye applications and can, therefore, be used to create new or extend existing functionality associated with those applications.

    • OEChem TK Core chemistry handling and representation as well as molecule file I/O
    • FastROCS™ TK Real-time shape similarity for virtual screening, lead hopping & shape clustering
    • OEDocking TK Molecular docking and scoring
    • Omega TK Conformer generation
    • Shape TK 3D shape description, optimization, and overlap
    • SiteHopper TK Rapid Comparison of Protein Binding Sites
    • Spicoli TK Surface generation, manipulation, and interrogation
    • Spruce TK Protein preparation and modeling
    • Szybki TK General purpose optimization with MMFF94
    • Szmap TK Understanding water interactions in a binding site
    • Zap TK Calculate Poisson-Boltzmann electrostatic potentials

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