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Fully automatic assignment of small molecules' NMR spectra without relying on chemical shift predictions

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Definite assignment analysis

In computer science, definite assignment analysis is a data-flow analysis used by compilers to conservatively ensure that a variable or location is always assigned before it is used. In C and C++ programs, a source of particularly difficult-to-diagnose errors is the nondeterministic behavior that results from reading uninitialized variables; this behavior can vary between platforms, builds, and even from run to run. There are two common ways to solve this problem. One is to ensure that all locations are written before they are read.

Assignment (computer science)

In computer programming, an assignment statement sets and/or re-sets the value stored in the storage location(s) denoted by a variable name; in other words, it copies a value into the variable. In most imperative programming languages, the assignment statement (or expression) is a fundamental construct. Today, the most commonly used notation for this operation is x = expr (originally Superplan 1949–51, popularized by Fortran 1957 and C). The second most commonly used notation is x := expr (originally ALGOL 1958, popularised by Pascal).

Method (computer programming)

A method in object-oriented programming (OOP) is a procedure associated with an object, and generally also a message. An object consists of state data and behavior; these compose an interface, which specifies how the object may be used. A method is a behavior of an object parametrized by a user. Data is represented as properties of the object, and behaviors are represented as methods. For example, a Window object could have methods such as open and close, while its state (whether it is open or closed at any given point in time) would be a property.

B (programming language)

B is a programming language developed at Bell Labs circa 1969 by Ken Thompson and Dennis Ritchie. B was derived from BCPL, and its name may possibly be a contraction of BCPL. Thompson's coworker Dennis Ritchie speculated that the name might be based on Bon, an earlier, but unrelated, programming language that Thompson designed for use on Multics. B was designed for recursive, non-numeric, machine-independent applications, such as system and language software.

Eiffel (programming language)

Eiffel is an object-oriented programming language designed by Bertrand Meyer (an object-orientation proponent and author of Object-Oriented Software Construction) and Eiffel Software. Meyer conceived the language in 1985 with the goal of increasing the reliability of commercial software development; the first version becoming available in 1986. In 2005, Eiffel became an ISO-standardized language. The design of the language is closely connected with the Eiffel programming method.

Anonymous function

In computer programming, an anonymous function (function literal, lambda abstraction, lambda function, lambda expression or block) is a function definition that is not bound to an identifier. Anonymous functions are often arguments being passed to higher-order functions or used for constructing the result of a higher-order function that needs to return a function. If the function is only used once, or a limited number of times, an anonymous function may be syntactically lighter than using a named function.

Mutator method

In computer science, a mutator method is a method used to control changes to a variable. They are also widely known as setter methods. Often a setter is accompanied by a getter, which returns the value of the private member variable. They are also known collectively as accessors. The mutator method is most often used in object-oriented programming, in keeping with the principle of encapsulation.

Nuclear magnetic resonance spectroscopy of proteins

Nuclear magnetic resonance spectroscopy of proteins (usually abbreviated protein NMR) is a field of structural biology in which NMR spectroscopy is used to obtain information about the structure and dynamics of proteins, and also nucleic acids, and their complexes. The field was pioneered by Richard R. Ernst and Kurt Wüthrich at the ETH, and by Ad Bax, Marius Clore, Angela Gronenborn at the NIH, and Gerhard Wagner at Harvard University, among others.

C (programming language)

C (pronounced 'siː – like the letter c) is a general-purpose computer programming language. It was created in the 1970s by Dennis Ritchie, and remains very widely used and influential. By design, C's features cleanly reflect the capabilities of the targeted CPUs. It has found lasting use in operating systems, device drivers, protocol stacks, though decreasingly for application software. C is commonly used on computer architectures that range from the largest supercomputers to the smallest microcontrollers and embedded systems.

Closure (computer programming)

In programming languages, a closure, also lexical closure or function closure, is a technique for implementing lexically scoped name binding in a language with first-class functions. Operationally, a closure is a record storing a function together with an environment. The environment is a mapping associating each free variable of the function (variables that are used locally, but defined in an enclosing scope) with the value or reference to which the name was bound when the closure was created.