LEXICHEM v2.1.0 released
LEXICHEM v2.1.0 is available for download now. Existing licenses will continue to work. If a new license is needed, please contact your account manager or business@eyesopen.com to request a new one.
PERFORMANCE BENCHMARKS
Conversion of canonical isomeric SMILES to names and back to the same canonical isomeric SMILES. Size of the databases are given in brackets after the name.
| v2.0.2 | v2.1.0 | |
|---|---|---|
| Database | Round Tripping | Round Tripping |
| Maybridge (63872) | 88.94% | 98.69% |
| MDDR (111171) | 48.69% | 88.54% |
| NCI (250251) | 84.54% | 92.32% |
| Wombat (53214) | 52.80% | 89.54% |
RESOURCES
NEW FEATURES- Added support for converting von Baeyer names to structures e.g. tricyclo[5.2.2.0^{3,5}]undecane is converted to :C1CC2CCC1CC3CC3C2.
- Added basic support for a number of steroid, alkaloid and terpene parent structures.
- Added support for L/D-amino acids.
- Added support for R-groups for name to structure conversion.
- Added support for both linear and branched polyspiro alicyclic hydrocarbons.
- Activated stereochemistry support for name to structure.
- Added a number of dictionary entries.
- Added a number of ring templates.
- Added partial support for von Baeyer name generation from structures.
- Added support for names: 2H-imidazol-4-thiol and 1,2-dihydroimidazole-5-imine.
- Added support for barium(2+), sodium(1+).
- LEXICHEM now understands trifluoroneodymium.
- Added support for dihydrides e.g. calcium dihydride, magnesium dihydride.
- LEXICHEM now supports multi-ammonium salts and multi-derivative ethynyl pyridines.
- Added support for oxoarsinite based compounds.
- Added support for a number of additional metal linking groups e.g. Mg, K, La, Dy, Er, V, Ni etc.
- Fixed a bug in the name: 3-acetyl-8-bromo-1,2,3,6-tetrahydro-azepino[4,5-b]indole-2,5-dicarboxylic acid diethyl ester.
- Corrected unicode conversion for: acetate, glycinate, nitrite and iodide.
About OpenEye Scientific Software
OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, New Mexico, with offices in Boston, Massachusetts, Strasbourg, France and Tokyo, Japan. It was founded in 1997 to develop large-scale molecular modeling applications and toolkits. Primarily aimed towards drug discovery and design, areas of application include:
- chemical informatics
- structure generation
- shape comparison
- docking
- fragment replacement
- electrostatics
- crystallography
- visualization
The software is designed for scientific rigor, as well as speed, scalability and platform independence. OpenEye makes most of its technology available as toolkits - programming libraries suitable for custom development. OpenEye software typically is distributable across multiple processors, supports 64-bit processing, and runs on Linux, Windows and Mac OS X. For further information on the company and its products, see www.eyesopen.com
For additional information
Joseph Corkery, M.D.
Vice President, Business Development
+1-505-473-7385 x76
Email: business@eyesopen.com
