Name: ChemAxon Components
Author: Szilard Dorant, Moises Hassan
Version: 1.6.1
Created: 2006
Modified: 01/2010
Purpose: These components provide a way to access various ChemAxon functionality from Pipeline Pilot.
Requirements: JChem 5.1.3, PP Server 6.1.1, Chemistry Collection, Integration Collection
Functionality (as of version 1.6):
- Standardizer: structure canonicalization
- Chemical Terms expressions for filtering and calculations (including logP, logD, pKa, HBD, HBA, Isoelectric point, PSA and more)
- Reactor : “smart” virtual reaction processing
- Maximum Common Substructure (MCS) based clustering
- IUPAC Name <-> Molecule conversion (both directions)
- JChem chemical database: insertion, search and retrieval of structures; create and drop structure tables
- Marvin applets: structure visualization and editing
- Major microspecies (major protonation form)
- Microspecies distribution
- Burden eigenvalue descriptor (BCUT)
- MolConverter: conversion of the wide range of structure formats supported by ChemAxon
- Markush enumeration: enumeration of Markush (generic) structures (e.g. R-groups, link nodes, atom- and bond lists and many more)
- Tautomerization: tautomer generation (all, dominant, major, canonical, generic)
- Conformer generation
Installation:
1. To install, you will need access to the Pipeline Pilot server.
2. Unzip the archive and place the chemaxon folder into the root\apps folder of your Pipeline Pilot Server installation.
3. Follow the installation instructions in the README.txt file in the chemaxon folder.
Product presentation:
http://www.chemaxon.com/conf/P...ilot_Integration.ppt
Technical Support Forum:
http://www.chemaxon.com/forum/forum88.html
Download:
Find attachment at latest post or from ChemAxon
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Keywords: chemaxon jchem marvin chemistry substructure search calculation standardizer canonicalization reaction chemical terms microspecies bcut rection mcs
