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…
Patrick Stowell, Robert Foster, Almahdi Elhamri
GEANT4 is a particle physics simulation tool used to develop and optimize radiation detectors. While C++-based examples exist, Python's growing popularity necessitates the development of a more accessible Python bindings interface. This work demonstrates the use of cppyy, the automated C++-Python binding package, to…
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).…
Magnar Bjørgve, Christian Tantardini, Stig Rune Jensen, Gabriel A. Gerez S. + 4 more
Multiwavelets Representation Authors: ['Magnar Bjørgve' 'Christian Tantardini' 'Stig Rune Jensen' 'Gabriel A. Gerez S.' 'Peter Wind' 'Roberto Di Remigio' 'Evgueni Dinvay' 'Luca Frediani'] Wavelets and Multiwavelets have lately been adopted in Quantum Chemistry to overcome challenges presented by the two main families…
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 |…
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…