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.
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