Abstract
Initial features: Connection manager for MongoDB servers Definition of specialized classes for data objects that encode chemical reaction networks All functionalities present in C++ and Python3 bindings Initial classes: Structure Compound (aggregate of Structures) ElementaryStep Reaction (aggregate of ElementarySteps) Property (Data class attached to Structures) BoolProperty (bool/bool) NumberProperty (double/float) StringProperty (string/str) VectorProperty (Eigen::VectorXd/numpy.ndarray) DenseMatrixProperty (Eigen::MatrixXd/numpy.ndarray) SparseMatrixProperty (Eigen::SparseMatrix/scipy.sparse.csr_matrix) Calculation Initial collections: structures compounds elementary_steps reactions properties calculations Show more
Permanent link
https://doi.org/10.3929/ethz-b-000554334External links
Publisher
CERNOrganisational unit
03736 - Reiher, Markus / Reiher, Markus
More
Show all metadata
ETH Bibliography
yes
Altmetrics