Macs in Chemistry

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OpenEye announces the release of AFITT v2.4.1.

 

AFITT is a crystallographic tool for correctly placing small molecules in real-space density. AFITT merges OpenEye’s Shape and MMFF technologies into a new combined forcefield that fits small molecules into crystallographic density while maintaining excellent chemistry.

Support has been added for Ubuntu 16, OSX 10.10, OSX 10.11, and OSX 10.12. OSX 10.7, OSX 10.8, OSX 10.9, SuSe 11, and Redhat 5 x86 are no longer supported

This release adds support for Coot 0.8. Coot 0.6 and earlier versions are no longer supported.

FLYNN (the ligand fitting application) 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.


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