www.freechemical.info

338 Database entries



JChem


Ratings:    0  votes
Please vote:   

OS: Linux, Windows





Modules of the JChem suite:

JChem Base:
adds a chemical interface to relational database engines, which can be applied for combined SQL and chemical structure queries; imports/exports molecules, reactions, query and Markush structures in standard formats (Molfile, SD file, RD file, SMILES, SMARTS, CML, etc.). It is integrated with physico-chemical calculations(calculated columns) and Standardizer for structure canonicalization. Many different RDBMS engines are supported.

JChem Cartridge:
adds chemical operators and JChem indexes to the Oracle SQL language. Can handle structure tables of JChem Base and other free-form tables containing chemical structure data. Also provides interface to other JChem modules (calculations, standardization, molecule enumeration, format conversions, etc).

Standardizer:
transforms chemical structures based on a configuration. It is useful for canonicalization of molecules from different formats into standard representation.

Reactor:
generates reaction products from reaction equations and reactants.

JKlustor:
clusters molecular libraries by a novel maximum common substructure(MCS) based algorithm or by using molecular descriptors with Jarvis-Patrick or Ward algorithms. Also suitable for diversity calculations.

Screen:
performs similarity screening based on different descriptors, like pharmacophore or chemical fingerprints, BCUT, etc.

Fragmenter:
decomposes structures based on a scaffold (R-group decomposition) or generates building blocks based on cleavage rules from molecule libraries.

Chemical Terms Evaluator:
evaluates chemical expressions and conditions. Integrated with the calculators and JChem Base (through calculated columns and Chemical Terms search filter).

Metabolizer:
enumerates all or major metabolites, concludes the metabolic pathways of a given compound and estimates the metabolic stability.

The JChem suite also contains the full Marvin suite:

MarvinSketch:
is a 2D/3D chemical structure editor for drawing molecules, queries, reactions and Markush structures. It is integrated with the calculator plugins, MarvinView and MarvinSpace.

MarvinView:
is a 2D/3D chemical viewer for single and multiple chemical structures, queries and reactions. It is integrated with the calculator plugins, MarvinSketch and MarvinSpace.

MarvinSpace:
is a high performance 3D molecule visualization tool.

Calculator plugins:
are ChemAxons range of structure based prediction tools. They are integrated with MarvinSketch and MarvinView, JChem Base (calculated columns and Chemical Terms filter search) and Reactor (reaction rules).

Molconvert application:
is a command line program that converts between various chemical file types.


Link: http://www.chemaxon.com/jchem/intro/index.html


webmaster@freechemical.info