|Complex Build Releases
|December 16th, 2022
|Complex Build v.1.1.0 has been released! |
Scandium and Yttrium are now available.JGBF-8 (Gyrobifastigium) and JETPY-7 (Elongated triangular pyramid) shapes of coordination polyhedra are now available with stereochemical control.RCR values are now displayed beside each coordination point group symbol.
The crowding value for the pre-optimized structure is shown.Sphericities and values for the principal moments of inertia and principal axis of inertia (with all atomic masses equal to unity) of the complex and shape ellipsoids are shown.
am, du, un and nc bond-types are now properly recognized as such in .mol2 input files.
Several minor optimizations of the code have been implemented.All ideal shape geometries are now inscribed in a unit sphere, with all vertices touching its surface, and with the centroid placed on its center.A bug in the geometry of the trigonal prism of coordination number 6, TPR-6, has been corrected.A bug in the symmetry of shapes of coordination number 10 of general formula Ma10 has been corrected.Ma(AB)2 StereofindDatabase files has been corrected for TS-3 and TPY-3 shapes of coordination polyhedra.
|November 2nd, 2021
|The main article for the Complex Build software is published.
|October 3rd, 2021
|Complex Build v.1.0.0 has been released.
|August 13th, 2018
|A supporting article for the software is published.
Inorganic Chemistry 2018, 57, 17, 10557–10567