Components for SciTegic's Pipeline Pilot
Molecular Networks is participating the Accelrys Independent Software Vendors (ISV) Program and is developing and distributing components that integrate its software technology into Pipeline Pilot.
The Pipeline Pilot components are available for download free of charge (see below). Please note that all components require a valid license for the corresponding Molecular Networks' software package.
Available Components for Download
Pipeline Pilot components are available for the following Molecular Networks' software and can be downloaded free of charge here (zip files):
- Components for ADRIANA.Code
for the calculation of a series of molecular descriptors that encode physicochemical, topological, geometrical and surface properties of molecules
A server setup program of ADRIANA.Code for Pipeline Pilot on MS Windows platforms can be requested at info|at|molecular-networks.com. (further information about ADRIANA.Code) - Components for CORINA
for the generation of high-quality three-dimensional molecular models (further information about CORINA) - Components for SYLVIA NEW for SYLVIA version 1.2
for the fast estimation of synthetic accessibility of organic compounds (further information about SYLVIA) - Components for isoCYP
for the prediction of the predominant isoform of humane cytochrome P450 substrates (further information about isoCYP) - Components for MN.2DCOOR
for the generation of high-quality two-dimensional atomic coordinates (further information about MN.2DCOOR) - Components for MN.CHECK
for structure integrity checking and normalization of chemical states (further information about MN.CHECK) - Components for MN.CONVERT
for the interconversion of 40 different file formats for chemical structure and reaction information (further information about MN.CONVERT) - Components for MN.TAUTOMER
for the enumeration of tautomeric states of organic compounds (further information about MN.TAUTOMER)
Each component is distributed as a zip archive file. The archive file contains the components (xml files for "run on client, run on server method", "SOAP method" for CORINA), installation notes (pdf documents) and example protocols.
Example
The following figure shows an example protocol that combines components of MN.CONVERT and CORINA ("run on client method") in a data pipeline (click on the figure to enlarge it).
This example protocol can be downloaded here.
Technical Requirements
- Pipeline Pilot server, version 7 (or later)
- Pipeline Pilot client, version 6 (or later)
- Corresponding software package from Molecular Networks (e.g., the CORINA executable file)
The components were developed and tested using Pipeline Pilot Version 7 on the MS Windows platform (2000/XP). For further information about Pipeline Pilot from Accelrys please visit the Accelrys web site.
Evaluation version
Evaluation copies of Molecular Networks' software packages are available free of charge in our Download Area.