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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 ...
In experimental psychology, the RMSD is used to assess how well mathematical or computational models of behavior explain the empirically observed behavior. In GIS, the RMSD is one measure used to assess the accuracy of spatial analysis and remote sensing. In hydrogeology, RMSD and NRMSD are used to evaluate the calibration of a groundwater ...
Let P and Q be two sets, each containing N points in .We want to find the transformation from Q to P.For simplicity, we will consider the three-dimensional case (=).The sets P and Q can each be represented by N × 3 matrices with the first row containing the coordinates of the first point, the second row containing the coordinates of the second point, and so on, as shown in this matrix:
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.
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.
The LightGBM algorithm utilizes two novel techniques called Gradient-Based One-Side Sampling (GOSS) and Exclusive Feature Bundling (EFB) which allow the algorithm to run faster while maintaining a high level of accuracy. [13] LightGBM works on Linux, Windows, and macOS and supports C++, Python, [14] R, and C#. [15]