OMEGA v2.4.6 released
OMEGA is available for download now. If a new license is needed, please contact your account manager or business@eyesopen.com to request a new one.
RESOURCES
NEW FEATURES- An extension of the MMFF94 force field for three coordinated boron compounds is offered in this release. Most compounds containing B-X bonds where X = C,N,O,S, and H are covered with the following exceptions: X = N(imine), N(sulfonamide), N(pyridinium) and N(quaternary). Also not supported are compounds in which boron is bonded to X=F,Cl,Br,I,B and Si, or makes a bond angle BYX. Compounds in which boron is part of a four-membered ring of B1CCC1 type are also not available in the current parameterization because their existence is questionable: Ab initio calculations at the MP2/6-31G** level failed to identify stable structures for them (highly polar structures in which boron is four-coordinated are formed).
- Fixed a bug where OMEGA wasn't checking if 3D construction of fragment generation was successful.
- Fixed a bug where output from flipper could still fail in OMEGA for missing stereo chemistry. Now the rules for required stereo chemistry are consistent.
- Fixed a bug where OMEGA wasn't checking if user generated fragment libraries were in OEB format. Fragment libraries must be in OEB format.
- Fixed bugs related to nonsense values for command line parameters. User-supplied parameters must be a legal value. The '--help
' command will print out the legal values. - Fixed a bug where SD tagged data wasn't passed along to output molecules.
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
