The ever increasing amount of data and computational capabilities in the cheminformatics field has led to a scenario where efficient techniques for storage and processing in an integrated, modular, and easily accessible platform are in vital demand. Here, we present ChemicalToolBoX, a compilation of more than 30 tools integrated into a single computational chemistry and cheminformatics platform...

The prediction of organic reaction outcomes is a fundamental problem in computational chemistry. Since a reaction may involve hundreds of atoms, fully exploring the space of possible transformations is intractable. The current solution utilizes reaction templates to limit the space, but it suffers from coverage and efficiency issues. In this paper, we propose a template-free approach to efficie...

In this thesis, the problem of completing partial latin squares is examined. In particular, the completion problem for three primary classes of partial latin squares is investigated. First, the theorem of Marshall Hall regarding completions of latin rectangles is discussed. Secondly, a proof of Evans’ conjecture is presented, which deals with partial latin squares of order n containing at most ...

Ring structures in molecules belong to the most important substructures for many applications in Computational Chemistry. One typical task is to find an implicit description of the ring structure of a molecule. We present efficient algorithms for cyclic graph invariants that may serve as molecular descriptors to accelerate database searches. Another task is to construct a well-defined set of ri...

Authorship attribution has a long history started since 19th century. Existing studies have used different sets of stylometric features and computational methodologies on a variety of corpus with different lengths and genres. This study presents a protocol to perform a systematic literature review (SLR) to identify the best combination of stylometric features and computational methodology. Spec...

Detecting and solving aircraft conflicts, which occur when aircraft sharing the same airspace are too close to each other according to their predicted trajectories, is a crucial problem in Air Traffic Management. We focus on mixed-integer optimization models based on speed regulation. We first solve the problem to global optimality by means of an exact solver. The problem being very difficult t...

A new approach for aiding the decision making process on Verbal Decision Analysis and basically structured on ZAPROS III method is proposed, aiming the presentation of complete and satisfactory results to the decision maker by reducing the incomparability cases between alternatives. A tool applying the methodology was developed. Optimizations were done to the original method through some differ...