Title |
SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation
|
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Published in |
Journal of Cheminformatics, August 2018
|
DOI | 10.1186/s13321-018-0294-7 |
Pubmed ID | |
Authors |
Karina van den Broek, Mirco Daniel, Matthias Epple, Hubert Kuhn, Jonas Schaub, Achim Zielesny |
Abstract |
Simplified Particle Input ConnEction Specification (SPICES) is a particle-based molecular structure representation derived from straightforward simplifications of the atom-based SMILES line notation. It aims at supporting tedious and error-prone molecular structure definitions for particle-based mesoscopic simulation techniques like Dissipative Particle Dynamics by allowing for an interplay of different molecular encoding levels that range from topological line notations and corresponding particle-graph visualizations to 3D structures with support of their spatial mapping into a simulation box. An open Java library for SPICES structure handling and mesoscopic simulation support in combination with an open Java Graphical User Interface viewer application for visual topological inspection of SPICES definitions are provided. |
X Demographics
Geographical breakdown
Country | Count | As % |
---|---|---|
South Africa | 1 | 17% |
Sweden | 1 | 17% |
Unknown | 4 | 67% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Scientists | 4 | 67% |
Members of the public | 1 | 17% |
Science communicators (journalists, bloggers, editors) | 1 | 17% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 10 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Master | 3 | 30% |
Student > Ph. D. Student | 2 | 20% |
Researcher | 2 | 20% |
Student > Bachelor | 2 | 20% |
Unknown | 1 | 10% |
Readers by discipline | Count | As % |
---|---|---|
Agricultural and Biological Sciences | 3 | 30% |
Chemistry | 3 | 30% |
Computer Science | 1 | 10% |
Medicine and Dentistry | 1 | 10% |
Unknown | 2 | 20% |