OEChem TK is a programming library for chemistry and cheminformatics that is fast and flexible. OEChem TK has many simple yet powerful functions that handle the details of working with small molecules, as well as an expanding number of functions for dealing with proteins. High-level functions provide simplicity while low-level functions provide flexibility.
The OEChem TK also includes two sub-libraries designed to handle macromolecules (OEBio) and grids (OEGrid).
Key Features of OEBio:
For more detailed information on OEChem TK, check out the links below:
Documentation > Evaluate
OEChem TK incorporates the chemistry models used by the main software providers.
File Format | read | write |
OpenEye's binary | Yes | Yes |
MDL Mol | Yes | Yes |
MDL SD | Yes | Yes |
MDL RDF | Yes | No |
Protein Databank PDB | Yes | Yes |
Tripos Sybyl mol2 | Yes | Yes |
Canonical SMILES | Yes | Yes |
Canonical isomeric SMILES | Yes | Yes |
InChi | No | Yes |
InChiKey | No | Yes |
FASTA protein sequence | Yes | Yes |
Macromodel | Yes | Yes |
XMol XYZ | Yes | Yes |
CIF/mmCIF | Yes | Yes |
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.