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ToposPro

The program package for multipurpose geometrical and topological analysis of crystal structures



During tens of years we have been developing the TOPOS software and databases as free products. It was the base of our policy since any new approach needs time to be recognized and at this stage it can be elaborated only be volunteers. Now the time changes: we get more and more questions on the TOPOS applications; we have to develop our software more intensively following the needs of new branches of science like crystal engineering, crystal design, or topological crystal chemistry. Since 2009 we support the system of topological databases and we have to update them following the updates of the world-wide crystallographic databases. This work requires efforts of a research team and the corresponding funding. That is why the time has come to change a bit our policy. We arrange and extend our activity and make some items paid. We hope that the TOPOS community will understand this decision that has no other goal but improvement of our approach to make it more versatile and useful for the researchers.

Dirichlet

Constructs Voronoi-Dirichlet polyhedra of atoms in crystal structures...

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ADS

The program ADS uses an adjacent matrix of crystal structure calculated by the AutoCN program and realizes the representation of a crystal structure as a finite "contracted" graph.

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IsoCryst

Constructs stick, sphere-and-stick and polyhedral images of crystal structures and provides the convenient service for rotation, scaling and editing an image

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DiAn

Calculates interatomic distances and bond angles for a set of atoms.

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HSite

Calculates automatically the positions of hydrogen atoms, which have not been localized in crystal-structural experiment.

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AutoCN

Calculates an adjacent matrix of crystal structure, including atomic coordination numbers. The AutoCN program uses VDPs and a number of special algorithms to build an adjacent matrix.

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IsoTest

Automatically tests crystal structures on isotypism (topological similarity) and determines the degree of their similarity. You can find the relations between crystal structures, which would seem to be absolutely different !

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StatPack

Realizes a number of standard statistical methods for processing the results of a calculation of VDP characteristics, which have been done by the programs ADS and Dirichlet.

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In this new TOPOS website we offer the following products and services:

1. The ToposPro program package that is developed from the TOPOS 4.0 version. ToposPro is free of charge for academic institutions; commercial organizations must buy a license. The ToposPro program package includes:

- ToposPro for Windows 32bit or 64bit;

- A part of the TTD collection that covers RCSR and Epinet databases (free of charge for all users);

- Samplings of the TTO, TTR, TTL, TTM, and TTN collections;

- Practical User's Manual with a set of databases and auxiliary files for fast learning of the package.

2. The ToposPro topological collections (TTCs) that contain the data on chemical composition and topology of various structural units (molecules, ligands, nanoclusters, cages), on local and overall level of their connection as well as on their occurrence in crystals. The parts of the TTCs specified in the previous item are free of charge, the annual subscription for other TTCs costs from $99 to $599; the TTCs are updated no less than two times in a year. You can buy TTCs here (registation is required).

3. The ToposPro technical support. This service provides email consultations on the technical problems that arise when using ToposPro and TTCs, including fixing bugs. This service does not cover the ToposPro applications for solving research tasks. The service is free of charge for all subscribers to the TTCs (see item 2) as well as for the commercial organizations that have the ToposPro licenses.

4. Help in analysis of crystal structures with ToposPro. If you need a professional topological and geometrical analysis of the crystal structure of your compound(s) you may ask us to help you. If your structure is really interesting in the topological sense, a collaborative research is possible. If the analysis is routine, we can make it for you within a contract.