OpenEye is pleased to announce the release of AFITT v2.4.1. This upgrade fixes several bugs and adds numerous internal improvements.
- FLYNN comes bundled with a refinement dictionary writer, WRITEDICT, that uses the MMFF94 force field to derive geometrical constraints for input ligands or protein-ligand complexes. The output dictionaries enforce, as closely as possible, the input ligand’s geometries while allowing the refinement programs to modify the geometry as needed. This version corrects a serious error in which WRITEDICT wrote incorrect bonds lengths for 5-5, 5-6 heterocycle ring systems.
- A bug that caused PDB remark data that was more than 72 characters long to be clipped from the refined output has been fixed. This only occured when the input and output file formats were both PDB.
- This release adds support for Coot 0.8. Coot 0.6 and earlier versions are no longer supported.
- On Windows, because memory is limited for 32-bit applications, only the 64-bit version is available.
- Support for Ubuntu 16 has been added.
- Support for Mac OS X 10.10, 10.11, and macOS Sierra 10.12 has been added.
- Mac OS X 10.8 and 10.9 are no longer supported.
- SuSe 11 is no longer supported.
AFITT is now available for download. Existing licenses will continue to work, but if a new license is required, contact your account manager or email email@example.com.
See the release notes for full and specific details on improvements and fixes.
About OpenEye Scientific Software
OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, NM, with offices in Boston, Cologne, Strasbourg, and Tokyo. 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:
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 and runs on Linux, Windows and Mac OS X.
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