14 papers · ranked by Valyu relevance
Eytan Balken, Itai Ben-Nun, Amos Fellig, Daniel Khaykelson + 2 more
An upgrade to the D+ software is presented, simulating the 2D scattering pattern from structures with a single orientation or fibers. An upgraded independent D+ Python API is described, including structure factor, polydispersity and several other features.
Matteo Valerio, Alessandro Inno, Stefania Gori
Python 36 was chosen as the programming language for pyBioPortal, given its growing popularity in bioinformatics and compatibility with all major operating systems. The version of Python used for development is 3.9, which ensures stability and support in the more recent versions of Python, as version 2 has not been…
Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck + 1 more
In recent years, cheminformatics has experienced significant advancements through the development of new open-source software tools based on various cheminformatics programming toolkits. However, adopting these toolkits presents challenges, including proper installation, setup, deployment, and compatibility management.…
Robert Vorbau, Gavin Poludniowski
Knowledge of the photon spectrum emitted from an x-ray tube is frequently needed in imaging and dosimetry contexts. As the spectrum characteristics are influenced by several parameters and routine measurement of a spectrum is often impractical, a variety of software programs have been developed over the decades for…
Nathan J. LeRoy, Oleksandr Khoroshevskyi, Aaron O’Brien, Rafał Stepień + 2 more
The PEPhub server is built with FastAPI, a web framework optimized for speed and high-performance. FastAPI is specifically designed for developing APIs. We chose FastAPI for its automatic data validation capabilities, built-in API documentation, and because using Python allows us to interface with existing Python…
Erik Huckvale, Hunter N. B. Moseley
Background The Kyoto Encyclopedia of Genes and Genomes (KEGG) provides organized genomic, biomolecular, and metabolic information and knowledge that is reasonably current and highly useful for a wide range of analyses and modeling. KEGG follows the principles of data stewardship to be findable, accessible…
Ralf Gabriels, Arthur Declercq, Robbin Bouwmeester, Sven Degroeve + 1 more
A plethora of proteomics search engine output file formats are in circulation. This lack of standardized output files greatly complicates generic downstream processing of peptide-spectrum matches (PSMs) and PSM files. While standards exist to solve this problem, these are far from universally supported by search…
Gergely Zahoránszky-Kőhalmi, Brandon Walker, Nathan Miller, Brett Yang + 11 more
The recent SmartGraph platform facilitates the execution of complex drug-discovery workflows with ease in the network-pharmacology paradigm. However, at the time of its publication, we identified the need for the development of an Application Programming Interface (API) that could promote biomedical data integration…
Authors not listed
The exponential growth of chemical literature necessitates the development of automated tools for extracting and curating molecular information from unstructured scientific publications into open-access chemical databases. Current optical chemical structure recognition (OCSR) and named entity recognition solutions…
Rick P. Wierenga, Stefan Golas, Wilson Ho, Connor Coley + 1 more
'Kevin M. Esvelt'] Liquid handling robots are often limited by proprietary programming interfaces that are only compatible with a single type of robot and operating system, restricting method sharing and slowing development. Here we present PyLabRobot, an open-source, cross-platform Python interface capable of…
Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen + 9 more
Building reliable and robust quantitative structure-property relationship (QSPR) models is a challenging task. First, the experimental data needs to be obtained, analyzed and curated. Second, the number of available methods is continuously growing and evaluating different algorithms and methodologies can be arduous.…
Authors not listed
The widespread adoption of open-source cheminformatics toolkits remains constrained by technical implementation barriers, including complex installation procedures, dependency management, and integration challenges. Here, we present Cheminformatics Microservice V3, a significant update to the existing platform that…
Tianze Cao, Qian Li, Yuexia Huang, Anshui Li
Background The visual sequence logo has been a hot area in the development of bioinformatics tools. ggseqlogo written in R language has been the most popular API since it was published. With the popularity of artificial intelligence and deep learning, Python is currently the most popular programming language. The…
Sterling G. Baird, Taylor D. Sparks
Closed-loop Spectroscopy Lab: Light-mixing Demo (CLSLab:Light) is a teaching and prototyping platform for autonomous scientific discovery. It consists of a set of LEDs and a light sensor while encapsulating key principles for "self-driving" (i.e., autonomous) research laboratories, including sending commands, receiving…