4 papers
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…
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…
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…
Reconciling Inconsistent Molecular Structures from Biochemical Databases
Casper Asbjørn Eriksen, Jakob Lykke Andersen, Rolf Fagerberg +1
Information on the structure of molecules, retrieved via biochemical databases, plays a pivotal role in various disciplines, such as metabolomics, systems biology, and drug discove…