What question did this study set out to answer?

To introduce version 3.2 of the TOPOS software suite, designed for comprehensive crystal-chemical, geometric, and topological analysis of crystal structures.

August 1, 2000Journal of Applied Crystallography

TOPOS3.2: a new version of the program package for multipurpose crystal-chemical analysis

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To introduce version 3.2 of the TOPOS software suite, designed for comprehensive crystal-chemical, geometric, and topological analysis of crystal structures.
Integrated database management connectivity linking directly to the Cambridge Structural Database (CSD) and Inorganic Crystal Structure Database (ICSD).
Applied algorithms based on Voronoi-Dirichlet polyhedra for atomic domains and contracted graphs for periodic nets across specialized modules.
Incorporated the IsoTest module to automatically determine topological similarity and isotypism across structurally diverse compounds by comparing coordination sequences.
Added the HSite tool to reliably predict hydrogen atom positions and atomic group orientations across organic, organometallic, and inorganic crystal systems.

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Implication

Software evaluation reports expanded topological analysis and hydrogen site prediction in crystal structures, indicating enhanced modeling capabilities.

Cite This Study

Blatov et al. (2000) studied this question.

synapsesocial.com/papers/69decba35e217d93a5558973 https://doi.org/10.1107/s0021889800007202

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Implication

Software evaluation reports expanded topological analysis and hydrogen site prediction in crystal structures, indicating enhanced modeling capabilities.

TOPOS3.2: a new version of the program package for multipurpose crystal-chemical analysis

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Discussion

Implication

Cite This Study

TOPOS3.2: a new version of the program package for multipurpose crystal-chemical analysis

Key Points

Discussion

Implication

Cite This Study

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