9 papers · ranked by Valyu relevance
Nir Goren, Efi Fogel, Dan Halperin
We introduce Python bindings that enable the convenient, efficient, and reliable use of software modules of Cgal (The Computational Geometry Algorithms Library), which are written in C++, from within code written in Python. There are different tools that facilitate the creation of such bindings. We present a short…
Isabella Basso Amaral, Renato Cordeiro Ferreira, Alfredo Goldman
—The Python programming language is best known for its syntax and scientific libraries, but it is also notorious for its slow interpreter. Optimizing critical sections in Python entails special knowledge of the binary interactions between program ming languages, and can be cumbersome to interface manually, with…
Andreas Dedner, Martin Nolte
In this paper we present the new Dune-Python module which provides Python bindings for the Dune core, which is a C++ environment for solving partial differential equations. The aim of this new module is to firstly provide the general infrastructure for exporting realizations of statically polymorphic interfaces based…
Hao Li, Gopi Krishnan Rajbahadur, Cor‐Paul Bezemer
Learning Software Quality Authors: ['Hao Li' 'Gopi Krishnan Rajbahadur' 'Cor‐Paul Bezemer'] Bindings for machine learning frameworks (such as TensorFlow and PyTorch) allow developers to integrate a framework's functionality using a programming language different from the framework's default language (usually Python).…
Tianyang Wang, Ziqian Bi, Keyu Chen, Jiawei Xu + 11 more
Management: Object-Oriented Programming Authors: ['Tianyang Wang' 'Ziqian Bi' 'Keyu Chen' 'Jiawei Xu' 'Qian Niu' 'Junyu Liu' 'Benji Peng' 'Ming Li' 'Sen Zhang' 'Xiaoyong Pan' 'Jinlang Wang' 'Pohsun Feng' 'Caitlyn Heqi Yin' 'Yizhu Wen' 'Ming Liu'] | III | Advancing Your Skills | | 9 | | --- | --- | --- | --- | | 1 |…
Berk Ekmekci, Charles E. McAnany, Cameron Mura
Computing has revolutionized the biological sciences over the past several decades, such that virtually all contemporary research in molecular biology, biochemistry, and other biosciences utilizes computer programs. The computational advances have come on many fronts, spurred by fundamental developments in hardware…
Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb + 1 more
Virtual screening using molecular docking is now routinely used for the rapid evaluation of very large ligand libraries. As such, it has become an increasingly common approach in early-stage drug discovery. These screenings generate large amounts of data proportional to the size of the compound library used, which must…
Dimitar Georgiev, Simon Vilms Pedersen, Ruoxiao Xie, Álvaro Fernández-Galiana + 2 more
Raman spectroscopy is a non-destructive and label-free chemical analysis technique, which plays a key role in the analysis and discovery cycle of various branches of science. Nonetheless, progress in Raman spectroscopic analysis is still impeded by the lack of software, methodological and data standardisation, and the…
Andrew McNutt, David Koes
Determination of the bound pose of a ligand is a critical first step in many in silico drug discovery tasks. Molecular docking is the main tool for the prediction of non-covalent binding of a protein and ligand system. Molecular docking pipelines often only utilize the information of one ligand binding to the protein…