Access to Customer Support Directories

Sites powered by the Cactvs Toolkit



Online Demos

Processed PubChem Assay Downloads

Structure Fragmentation

Web Structure Depiction Server

Portable 3D structure Web visualization as embedded PDF

Java- and Plugin-free interactive Web Structure Sketcher

Chemical structure algorithm consistency verification service

An unique collection of multi-platform chemical information processing tools

Please do not hesitate to request free evaluation versions if you want more information regarding a specific tool.

The addition of custom features to these tools as a development project is always a possibility.

All tools are available for the full range of supported platforms.


The CACTVS Scripting Toolkit

An universal scriptable toolkit for chemical information processing. Most specialized applications below are technically specific application scripts which are executed on a generic engine.

Web-based structure and reaction depiction server

An efficient FCGI server application for the display of annotated chemical structures and reactions that can be input in many standard formats including SMILES and compressed Molfiles for use in Web applications. A test page can be inspected online.

Web-based universal structure sketcher

A server-side Web-based chemical structure sketcher that does not require any plug-ins or Java, and runs on any modern browser on any platform. It supports the upload of structure data in may formats, 2D cleanup, data export in many formats, the specification of atom and bond query attributes, and a flexible system for data transfer into Web applications utilizing the sketcher content. Here is an interactive Web demo.

Customizable chemical structure fragmentation tool

A Web-based tool for the computation of complete tiling fragment sets, such as defined by the UNIFAC definitions, from interactively sketched or uploaded structures. Multiple solutions and intelligent solution filtering are supported. The fragment definition sets are fully user-definable. Batch processing is also available. Here is our on-line demo.

Batch chemical structure and reaction conversion tool

An batch converter for chemical structure and reaction files. It includes support for structure and reaction files, supports dozens of complex file formats used in industry contexts, can compute excellent 2D structure layouts, perform data merges and many other functions.

Batch chemical structure and reaction depiction tool

A batch application for the generation of depictions of structures and reactions. It includes a 2D coordinate generator and structure highlighting and annotation facilities. Output formats do not only include pixel formats (GIF, PNG, BMP), but also various vector formats such as WMF, EMF, SVG, PICT, EPS and MIF. The advanced feature set includes functionality for the common alignment of structure families.

Batch chemical structure and reaction data table tool

A batch application for the generation of table files from data collected from structure files, or computed from its encoded chemistry objects. Output formats include HTML web pages or table code fragments with embedded structure GIF images, Windows and Mac MS Excel data files with embedded structure images, SQL database table load instructions, and various text-based formats including XML, SYLK, DIF and Sybyl table files.

RTF template processor

A batch application for the substitution of XML-style placeholders in RTF files (for example, for use in MS Word) with chemisty data from data files or in-line encodings. Placeholders can be replaced by extracted or computed property data, hyperlinks, structure images, and editable ISIS/Draw and ChemDraw OLE objects of structures and reactions.

R-Group expander

A batch application for the generation of complete structure sets with expanded R-Groups. Various outout formats are supported, structures can be redrawn, and duplicates are automatically discarded.


Update of general scripting language documentation.

Release of academic 3.440 versions of the Cactvs toolkit


Free Academic and Evaluation Downloads of the Cactvs Scripting Toolkit

Xemistry GmbH
Hainholzweg 11
D-61462 Königstein

+49 6174 201455
+49 6174 209665


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