Discover the most talked about and latest scientific content & concepts.

Concept: Purely functional


BACKGROUND: Although programming in a type-safe and referentiallytransparent style offers several advantages over working withmutable data structures and side effects, this style of programminghas not seen much use in chemistry-related software. Since functionalprogramming languages were designed with referential transparency in mind,these languages offer a lot of support when writing immutable data structuresand side-effects free code. We therefore started implementingour own toolkit based on the above programming paradigms in a modern,versatile programming language. RESULTS: We present our initial results with functionalprogramming in chemistry by first describing an immutable data structurefor molecular graphs together with a couple of simplealgorithms to calculate basic molecular propertiesbefore writing a complete SMILES parser in accordance with theOpenSMILES specification. Along the way we show how to dealwith input validation, error handling, bulk operations, and parallelizationin a purely functional way. At the end we also analyze and improve our algorithmsand data structures in terms of performance and compare itto existing toolkits both object-oriented and purely functional.All code was written inScala, a modern multi-paradigm programming language with a strongsupport for functional programming and a highly sophisticated type system. CONCLUSIONS: We have successfully made the first importantsteps towards a purely functional chemistry toolkit. The data structuresand algorithms presented in this article perform well while at the sametime they can be safely used in parallelized applications, such as computeraided drug design experiments, withoutfurther adjustments. This stands in contrast to existing object-orientedtoolkits where thread safety of data structures and algorithms isa deliberate design decision that can be hard to implement.Finally, the level of type-safety achieved by \emph{Scala}highly increased the reliability of our codeas well as the productivity of the programmers involved in this project.

Concepts: Programming language, Functional programming, Type system, C Sharp, Programming paradigm, Referential transparency, Purely functional, Haskell


The purpose of this study was to explore relationships between damage modes in explanted reverse total shoulder arthroplasty (RTSA) components, patient and radiographic risk factors, and functional data to elucidate trends in RTSA failure.

Concepts: Shoulder replacement, Purely functional, Elucidate


To describe our surgical technique and to report perioperative, 3-year oncological and functional outcomes of a single-center series of purely off-clamp robotic partial nephrectomy.

Concepts: Medicine, Surgery, Chemotherapy, Nephrectomy, Surgical oncology, Purely functional


The Dominant Atrium (DA) is a crossroad of eloquent white matter bundles difficult to preserve with a standard “anatomical” approach. The aim of this work is to evaluate the results of a cohort of patients who underwent surgery with the aid of a purely functional MRI and DTI-based approach.

Concepts: Physician, Functional magnetic resonance imaging, Functional programming, Purely functional


To evaluate the viability and integrity of fresh frozen bulk femoral head allografts obtained from the institutional bone bank that were used to reconstruct severe acetabular defects and to validate the SPECT/CT method which gives both anatomical and functional data for this purpose.

Concepts: Diagnosis, Greek loanwords, Computer program, Allotransplantation, Purely functional


Centerlines of blood vessels are useful tools to make important anatomical measurements (length, diameter, area), which cannot be accurately obtained using 2D images. In this paper a brand new method for centerline extraction of vascular trees is presented. By using computational fluid dynamics (CFD) we are able to obtain a robust and purely functional centerline allowing us to support better measurements than classic purely geometrical-based centerlines. We show that the CFD-based centerline is within a few pixels from the geometrical centerline where the latter is defined (far away from inlet/outlets and from the branches). We show that the centerline computed with our method is not affected by traditional errors of other classical volume-based algorithms such as topological thinning, and could be a potential alternative to be considered for future studies.

Concepts: Algorithm, Mathematics, Fluid dynamics, Geometry, Fluid mechanics, Computational fluid dynamics, Navier–Stokes equations, Purely functional


Individuals with schizophrenia engage in goal-directed activities significantly less often compared to healthy individuals in the community. There is ample evidence documenting the presence of motivational deficits in schizophrenia using observer-based ratings; however, purely self-reported accounts of patients' motivation are less well understood. This study examined subjective accounts of trait achievement motivation among relatively young, clinically stable, early-course outpatients with schizophrenia.

Concepts: Cognition, Educational psychology, Schizophrenia, Motivation, Purely functional


There is emerging evidence suggesting that PET/MR imaging will have a role in many aspects of musculoskeletal imaging. The synergistic potential of hybrid PET/MR imaging in terms of acquiring anatomic, molecular, and functional data simultaneously seems advantageous in the diagnostic workup, treatment planning and monitoring, and follow-up of patients with musculoskeletal malignancies, and may also prove helpful in assessment of musculoskeletal infectious and inflammatory disorders. The application of more sophisticated MR imaging sequences and PET radiotracers other than FDG in the diagnostic workup and follow-up of patients with musculoskeletal disorders should be explored.

Concepts: Inflammation, Oncology, Positron emission tomography, Evidence, Musculoskeletal disorders, Purely functional


When functional data come as multiple curves per subject, characterizing the source of variations is not a trivial problem. The complexity of the problem goes deeper when there is phase variation in addition to amplitude variation. We consider clustering problem with multivariate functional data that have phase variations among the functional variables. We propose a conditional subject-specific warping framework in order to extract relevant features for clustering. Using multivariate growth curves of various parts of the body as a motivating example, we demonstrate the effectiveness of the proposed approach. The found clusters have individuals who show different relative growth patterns among different parts of the body.

Concepts: Multivariate statistics, Phase, Proposal, Proposals, Source, Multiplication, Purely functional


Functional MR urography (fMRU) provides comprehensive functional data that can be subject to variability. To interpret the results of fMRU, it is essential to know the intra- and inter-observer variability of the measured parameters.

Concepts: Purely functional