SPICES

SPICES is a simplified particle-based molecular structure representation that simplifies the tedious and error-prone molecular structure definitions for mesoscopic simulation techniques. It allows for interplay between different molecular encoding levels, ranging from topological line notations to 3D structures. It also provides an open Java library for structure handling and mesoscopic simulation support, along with a graphical user interface viewer application for visual topological inspection of SPICES definitions.

Topic

Synthetic chemistry;Cheminformatics;Structure analysis

Detail

  • Operation: Structure analysis

  • Software interface: Graphical user interface

  • Language: Java

  • License: GNU General Public License v3

  • Cost: Free

  • Version name: Version 1.0.0.0

  • Credit: GNWI—Gesellschaft für naturwissenschaftliche Informatik mbH, Oer-Erkenschwick, Germany.

  • Input: -

  • Output: -

  • Contact: achim.zielesny@w-hs.de

  • Collection: -

  • Maturity: -

Publications

  • SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation.
  • van den Broek K, et al. SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation. SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation. 2018; 10:35. doi: 10.1186/s13321-018-0294-7
  • https://doi.org/10.1186/s13321-018-0294-7
  • PMID: 30094683
  • PMC: PMC6085218

Download and documentation

< Back to DB search