Klaus Weinbauer
YOU?
Author Swipe
View article: <tt>SynKit</tt> : A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis
SynKit : A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis Open
Computational modeling of chemical reactions is fundamental to modern synthetic chemistry but is often hindered by a fragmented software ecosystem and the complexity of accurately representing the reaction mechanisms. To address this, we i…
View article: SynKit: A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis
SynKit: A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis Open
The computational modeling of chemical reactions is fundamental to modern synthetic chemistry, yet progress is often hindered by a fragmented software ecosystem and the challenge of representing complex reaction mechanisms with high fideli…
View article: <tt>SynTemp</tt>: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases
SynTemp: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases Open
Reaction templates are graphs that represent the reaction center as well as the surrounding context in order to specify salient features of chemical reactions. They are subgraphs of imaginary transition states, which are equivalent to doub…
View article: SynTemp: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases
SynTemp: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases Open
SynTemp is a framework designed to extract and hierarchically cluster reaction templates from large-scale reaction data repositories. Reaction templates are partial Imaginary Transition State graphs representing the reaction center as well…
View article: Partial Imaginary Transition State (ITS) Graphs: A Formal Framework for Research and Analysis of Atom-to-Atom Maps of Unbalanced Chemical Reactions and Their Completions
Partial Imaginary Transition State (ITS) Graphs: A Formal Framework for Research and Analysis of Atom-to-Atom Maps of Unbalanced Chemical Reactions and Their Completions Open
Atom-to-atom maps (AAMs) are bijections that establish the correspondence of reactant and product atoms across chemical reactions. They capture crucial features of the reaction mechanism and thus play a central role in modeling chemistry a…
View article: Reaction rebalancing: a novel approach to curating reaction databases
Reaction rebalancing: a novel approach to curating reaction databases Open
Purpose Reaction databases are a key resource for a wide variety of applications in computational chemistry and biochemistry, including Computer-aided Synthesis Planning (CASP) and the large-scale analysis of metabolic networks. The full p…
View article: Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
Reaction Rebalancing: A Novel Approach to Curating Reaction Databases Open
Purpose: Reaction databases are a key resource for a wide variety of applications in computational chemistry and biochemistry, including Computer-aided Synthesis Planning (CASP) and the large-scale analysis of metabolic networks. The full …
View article: Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
Reaction Rebalancing: A Novel Approach to Curating Reaction Databases Open
Purpose: Reaction databases are a key resource for a wide variety of applications in computational chemistry and biochemistry, including Computer-aided Synthesis Planning (CASP) and the large-scale analysis of metabolic networks. The full …
View article: ATTEST: Automated and Thorough Testing of Embedded Software in Teaching
ATTEST: Automated and Thorough Testing of Embedded Software in Teaching Open
Dependability requirements are getting increasingly stringent in embedded systems, demanding highly skilled developers. One crucial point in building up expertise is getting precise feedback in programming courses at university to recogniz…