Toolkit Development Platform

Lexichem TK

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 links below:


 Documentation   >   Evaluate
Name-to-structure – Structure-to-name – Foreign language translation

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

Cheminformatics

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.

  Toolkit Major Functionality
  FastROCS TK Real-time shape similarity for virtual screening, lead hopping & shape clustering
  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.

  Toolkit Major Functionality
  OEChem TK Core chemistry handling and representation as well as molecule file I/O
  OEDocking TK Molecular docking and scoring
  Omega TK Conformer generation
  Shape TK 3D shape description, optimization, and overlap
  Spicoli TK Surface generation, manipulation, and interrogation
  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

References

  1. "New Benchmark for Chemical Nomenclature Software Edward O. Cannon, J. Chem. Inf. Model., 2012, 52 (5),1124-1131.
  2. "Foreign Language Translation of Chemical Nomenclature by Computer", R. Sayle, J. Chem. Inf. Model., 2009, 49 (3), 519-530.
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