11 papers · ranked by Valyu relevance
Pieter Floris Jacobs, Robert Pollice
Scientists across domains are often challenged to master domain-specific languages (DSLs) for their research, which are merely a means to an end but are pervasive in fields like computational chemistry. Automated code generation promises to overcome this barrier, allowing researchers to focus on their core expertise.…
Somesh Mohapatra, Daniel Griffin
Identification and control of impurities play a critical role in chemical process development for drug substance synthesis. Most chemical reactions result in a number of by-products and side-products, along with the intended major product. While chemists can predict many of the main process impurities, it remains…
Richard Apodaca
Despite its widespread use, Simplified Molecular Input Line Entry System (SMILES) remains underspecified. The lack of a detailed specification encourages improvisation by software developers, complicates data standardization efforts, and undermines extension development. Balsa, a reformulation of SMILES, addresses…
Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck
The generation of constitutional isomer chemical spaces has been a subject of cheminformatics since the early 1960s, with applications in structure elucidation and elsewhere. In order to perform such a generation efficiently, exhaustively and isomorphism-free, the structure generator needs to ensure the building of…
Authors not listed
Because topology plays a key role in many chemical and physical properties of materials, identification of topology from crystalline structures is a common and important task in materials science. We present here a new web application, CrystalNets, whose user-friendly interface allows scientists to identify and…
Oliver Lee, Malte Gather, Eli Zysman-Colman
We describe a new tool for the efficient management of computational chemistry. Digichem is a program that automates and simplifies nearly the entire computational pipeline, including large-scale batch submission of calculations, analysis and results parsing, the generation of 3D density plots and 2D graphs of…
Authors not listed
In recent years, the development of large language models (LLMs) has revolutionized various fields of natural science, yet their application in molecular data processing remains constrained due to the reliance on single-modality inputs and outputs. To bridge the gap between experimenters and computational tools, we…
Łukasz Szeremeta
The use of computers to store and process different types of data is growing every day. The same applies to chemical data. SDF and Open Babel are recognized solutions in this field. However, each solution has its drawbacks, which are revealed in specific applications. It is important to be able to easily convert the…
Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr + 3 more
Developing and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule fragmentation) is an iterative process. It involves repeated sequences of implementing a rule set, applying it to relevant structural data, checking the results, and adjusting the…
Charlotte Neidiger, Tarek Saier, Kai Kühn, Victor Larignon + 12 more
In this work, a concept for an open chemistry knowledge base was developed to integrate chemical research results into a collaboratively usable platform. To achieve this, we enhanced Semantic MediaWiki (SMW) to support the collection and structured summary of chemical data contained in publications. We implemented…
Aaron Liu, Myeongyeon Lee, Rahul Venkatesh, Jessica Bonsu + 4 more
Polymer-based semiconductors and organic electronics encapsulate a significant research thrust for informatics-driven materials development. However, device measurements are described by a complex array of design and parameter choices, many of which are sparsely reported. For example, the mobility of a polymer-based…