3 papers
physics.chem-ph2026
Enumerating Chemical Structures, Stereoisomers, and Stereogenic Units with Analytic Combinatorics
Casper Asbjørn Eriksen, Daniel Merkle
The enumeration of chemical structures traditionally relies on graph- and group-theoretic techniques, including Pólya theory, in order to account for stereochemical symmetries. The…
cs.MS2026
CombOL: a Library for Practical Enumeration and Boltzmann Sampling of Combinatorial Classes
Casper Asbjørn Eriksen, Daniel Merkle
We present CombOL (Combinatorial Objects Library), an open-source library for the enumeration and Boltzmann sampling of combinatorial classes. Classes can be specified by a concise…
q-bio.QM2026
ChemRecon: a Consolidated Meta-Database Platform for Biochemical Data Integration
Casper Asbjørn Eriksen, Jakob Lykke Andersen, Rolf Fagerberg +1
In this paper, we present ChemRecon, a meta-database and Python interface for integrating and exploring biochemical data across multiple heterogeneous resources by consolidating co…