2D structure depiction of molecules is the "natural language" of chemists, since this representation instantly conveys many important molecular properties.
Historically, 2D representations have mainly been used to visualize the connection table of molecular graphs. However, projecting 3D information into the 2D layout and displaying various atom and bond properties on the molecular diagram opens up a novel way to present information to chemists.
Grapheme™ TK provides several representation schemes that allow visualization of complex molecular interactions and properties in a clear and coherent 2D format that is the most natural to chemists.
For more detailed information on Grapheme TK, check out the links below:
Documentation > Evaluate
Molecule annotations: (a) visualizing atom partial charges (b) annotating rotatable bonds.
Example of the 2w3a complex (a) in VIDA (b) the 2D depiction of the complex where the molecule surface is annotated based on the distance between the accessible surfaces of the ligand and the surrounding protein.
The Cheminformatics suite of toolkits provides the core foundation upon which all of the OpenEye applications and remaining toolkits are built. The Cheminformatics suite is a collection of seven individual yet interdependent toolkits that are described in the table below.
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.