Internal test sets studies in a group of antimalarials

Topological indices have been applied to build QSAR models for a set of 20 antimalarial cyclic peroxy cetals. In order to evaluate the reliability of the proposed linear models leave-n-out and Internal Test Sets (ITS) approaches have been considered. The proposed procedure resulted in a robust and consensued prediction equation and here it is shown why it is superior to the employed standard cross-validation algorithms involving multilinear regression models

Capaware: plataforma de desarrollo de software libre para aplicacines geográficas 3D multicapa

En este trabajo se presenta Capaware, una plataforma de software libre para el desarrollo de aplicaciones geográficas 3D multicapa, que surge a partir de la iniciativa del Instituto Tecnológico de Canarias en colaboración con la Universidad de Las Palmas de Gran Canaria. Este entorno simplifica la creación de aplicaciones 3D sobre territorios geográficos extensos, disponiendo de una herramienta muy visual que aporta un nuevo punto de vista muy importante para una toma de decisiones eficaz. Capaware proporciona una interfaz fácil de usar y muy flexible que simplifica el desarrollo de nuevas aplicaciones, permitiéndonos crear rápidamente entornos virtuales con múltiples capas de información sobre el terreno. Con las capacidades clásicas de un Sistema de Información Geográfica (SIG), Capaware permite actualmente la carga de capas WMS sobre entornos 3D, añadir objetos 3D sobre el terreno, y visualizar elementos dinámicos, ofreciendo una nueva perspectiva de la información analizada. Así mismo, podemos administrar las capas de recursos y elementos que se pueden representar sobre la zona geográfica en cuestión. (...)

Implementation of a robust coded structured light technique for dynamic 3D measurements

This paper presents the implementation details of a coded structured light system for rapid shape acquisition of unknown surfaces. Such techniques are based on the projection of patterns onto a measuring surface and grabbing images of every projection with a camera. Analyzing the pattern deformations that appear in the images, 3D information of the surface can be calculated. The implemented technique projects a unique pattern so that it can be used to measure moving surfaces. The structure of the pattern is a grid where the color of the slits are selected using a De Bruijn sequence. Moreover, since both axis of the pattern are coded, the cross points of the grid have two codewords (which permits to reconstruct them very precisely), while pixels belonging to horizontal and vertical slits have also a codeword. Different sets of colors are used for horizontal and vertical slits, so the resulting pattern is invariant to rotation. Therefore, the alignment constraint between camera and projector considered by a lot of authors is not necessary

A new efficient approach to the direct restricted active space self-consistent field method

An implicitly parallel method for integral-block driven restricted active space self-consistent field (RASSCF) algorithms is presented. The approach is based on a model space representation of the RAS active orbitals with an efficient expansion of the model subspaces. The applicability of the method is demonstrated with a RASSCF investigation of the first two excited states of indole

One- and two-center physical space partitioning of the energy in the density functional theory

A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of "bond order density" to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals