Lexichem TK

Chemical compound names remain the primary method for conveying molecular structures between chemists and researchers. In research articles, patents, chemical catalogues, government legislation, and textbooks, the use of IUPAC and traditional compound names is universal, despite efforts to introduce more machine-friendly representations such as identifiers and line notations.

The Lexichem TK provides an efficient and highly reliable platform for the interconversion of chemical structures and chemical names [1]. In addition, it also uniquely automates the foreign language translation of chemical nomenclature which is important due to the significant fraction of chemical literature that does not use English nomenclature [2]. This functionality reduces the complications associated with the tasks of filing and analyzing chemical patents, purchasing from compound vendors, and text mining research articles or Web pages.

Support nomenclature

IUPAC 79 / 93 / 200x
Chemical Abstracts / CAS
Traditional
Systematic
MDL/Beilstein
AutoNum
OpenEye

Supported languages

English (American, British, International)
Japanese
Chinese
German
Polish
Hungarian
Spanish
Russian
Italian
Swedish
French
Slovak
Romanian
Danish
Dutch
Greek

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

Documentation

Name-to-structure – Structure-to-name – Foreign language translation.

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