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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
Published 2025“…In this paper, a new RDKit/Python implementation of the algorithm is described, that is both accurate and complete. …”
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2D Orthogonal Planes Split: <b>Python</b> and <b>MATLAB</b> code | <b>Source Images</b> for Figures
Published 2025“…The output files generated by the code include results from both Python and MATLAB implementations; these output images are provided as validation, demonstrating that both implementations produce matching results.…”
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Schematic of the approach: This schematic illustrates the entire workflow of the project.
Published 2025Subjects: -
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code implementing the finite element method and finite difference method from Hybrid PDE-ODE Models for Efficient Simulation of Infection Spread in Epidemiology
Published 2025“…This dataset contains code implementing the finite element method based on Kaskade 7 (C++) and code implementing the finite difference method (Python) for the development of hybrid PDE-ODE models aimed at efficiently simulating infection spread in epidemiology. …”
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Supporting data for "Interpreting complex ecological patterns and processes across differentscales using Artificial Intelligence"
Published 2025“…<p dir="ltr">This thesis bridges the gap between field observations and the empirical understanding of ecological systems by applying AI models at different spatial scales and hierarchical levels to study ecological complexity. The detailed implementation, source code and demo dataset are included in dedicated folders for each chapter.…”
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CSMILES: A Compact, Human-Readable SMILES Extension for Conformations
Published 2025“…A two-way conversion from three-dimensional (3D) structure to CSMILES has been implemented, and the article is accompanied by a Python code which effectuates such conversions. …”
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CSMILES: A Compact, Human-Readable SMILES Extension for Conformations
Published 2025“…A two-way conversion from three-dimensional (3D) structure to CSMILES has been implemented, and the article is accompanied by a Python code which effectuates such conversions. …”
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Scripts, data and figures underpinning 'Towards the Creation of Legible Octilinear Power Grid Diagrams Using Mixed Integer Linear Programming'
Published 2024“…<p dir="ltr">These Python notebooks implement the techniques described in the paper "Towards the Creation of Legible Octilinear Power Grid Diagrams Using Mixed Integer Linear Programming".…”
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Data&Codes.zip
Published 2025“…</p><p dir="ltr">To facilitate the widespread use of the proposed framework, we have implemented it as the <b><i>ESLocalIndi</i></b> open-source package in Python, making it easily accessible to geographers. …”