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The study of RMSD for small organic molecules (commonly called ligands when they're binding to macromolecules, such as proteins, is studied) is common in the context of docking, [1] as well as in other methods to study the configuration of ligands when bound to macromolecules. Note that, for the case of ligands (contrary to proteins, as ...
[7] In imaging science, the RMSD is part of the peak signal-to-noise ratio, a measure used to assess how well a method to reconstruct an image performs relative to the original image. In computational neuroscience, the RMSD is used to assess how well a system learns a given model. [8]
The Kabsch algorithm, also known as the Kabsch-Umeyama algorithm, [1] named after Wolfgang Kabsch and Shinji Umeyama, is a method for calculating the optimal rotation matrix that minimizes the RMSD (root mean squared deviation) between two paired sets of points.
Haskell is a purely functional programming language. Lazy evaluation and the list and LogicT monads make it easy to express non-deterministic algorithms, which is often the case. Infinite data structures are useful for search trees. The language's features enable a compositional way to express algorithms.
Download as PDF; Printable version; In other projects Wikidata item; ... List of languages by the number of countries in which they are the most widely used
scikit-learn (formerly scikits.learn and also known as sklearn) is a free and open-source machine learning library for the Python programming language. [3] It features various classification, regression and clustering algorithms including support-vector machines, random forests, gradient boosting, k-means and DBSCAN, and is designed to interoperate with the Python numerical and scientific ...
SciPy (pronounced / ˈ s aɪ p aɪ / "sigh pie" [3]) is a free and open-source Python library used for scientific computing and technical computing. [4]SciPy contains modules for optimization, linear algebra, integration, interpolation, special functions, FFT, signal and image processing, ODE solvers and other tasks common in science and engineering.
The Python Package Index, abbreviated as PyPI (/ ˌ p aɪ p i ˈ aɪ /) and also known as the Cheese Shop (a reference to the Monty Python's Flying Circus sketch "Cheese Shop"), [2]: 8 [3]: 742 is the official third-party software repository for Python. [4] It is analogous to the CPAN repository for Perl [5]: 36 and to the CRAN repository for R.