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10.1186/s13321-017-0237-8 http://scihub22266oqcxt.onion/10.1186/s13321-017-0237-8 C5603467/?report=reader!5603467!29086076     free     free     free Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Cheminform 2017 ; 9 (ä): ä Nephropedia Template TP {{tp|p=29086076|t=2017. Scoria: a Python module for manipulating 3D molecular data |pdf=|usr=}}{{29086076}} gab.com Text Scoria: a Python module for manipulating 3D molecular data JO: J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=29086076 #FOAvip Third-party packages have transformed the Python programming language into a powerful computational-biology tool. Package installation is easy for experienced users, but novices sometimes struggle with dependencies and compilers. This presents a barrier that can hinder the otherwise broad adoption of new tools. We present Scoria, a Python package for manipulating three-dimensional molecular data. Unlike similar packages, Scoria requires no dependencies, compilation, or system-wide installation. One can incorporate the Scoria source code directly into their own programs. But Scoria is not designed to compete with other similar packages. Rather, it complements them. Our package leverages others (e.g. NumPy, SciPy), if present, to speed and extend its own functionality. To show its utility, we use Scoria to analyze a molecular dynamics trajectory. Our FootPrint script colors the atoms of one chain by the frequency of their contacts with a second chain. We are hopeful that Scoria will be a useful tool for the computational-biology community. A copy is available for download free of charge (Apache License 2.0) at http://durrantlab.com/scoria/.Graphical abstract.Electronic supplementary material: The online version of this article (doi:10.1186/s13321-017-0237-8) contains supplementary material, which is available to authorized users. Twit Text FOAVip Scoria: a Python module for manipulating 3D molecular data ????J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=29086076 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=29086076 #FOAvip English Wikipedia <ref>{{Cite pmid|29086076}}</ref> Scoria: a Python module for manipulating 3D molecular data #MMPMID29086076 Ropp P; Friedman A; Durrant JD J Cheminform 2017[]; 9 (ä): ä PMID29086076show ga Third-party packages have transformed the Python programming language into a powerful computational-biology tool. Package installation is easy for experienced users, but novices sometimes struggle with dependencies and compilers. This presents a barrier that can hinder the otherwise broad adoption of new tools. We present Scoria, a Python package for manipulating three-dimensional molecular data. Unlike similar packages, Scoria requires no dependencies, compilation, or system-wide installation. One can incorporate the Scoria source code directly into their own programs. But Scoria is not designed to compete with other similar packages. Rather, it complements them. Our package leverages others (e.g. NumPy, SciPy), if present, to speed and extend its own functionality. To show its utility, we use Scoria to analyze a molecular dynamics trajectory. Our FootPrint script colors the atoms of one chain by the frequency of their contacts with a second chain. We are hopeful that Scoria will be a useful tool for the computational-biology community. A copy is available for download free of charge (Apache License 2.0) at http://durrantlab.com/scoria/.Graphical abstract.Electronic supplementary material: The online version of this article (doi:10.1186/s13321-017-0237-8) contains supplementary material, which is available to authorized users. äScoria: a Python module for manipulating 3D molecular data (epmc).pdf DeepDyve Pubget Overpricing