Group: Ambit

Sort by:Popular▼

✓Popular✓Newest

AMBIT 2 core functionality

Base classes, without cheminformatics functionality

Database functionality

Implementation of a SMARTS parser.

Descriptors: pKA, functional groups, moleucle size, crossectional diameter, maximum diameter, molecular weight, spherosity, atom environment CDK descriptors, listed at http://qsar.sourceforge.net/dicts/qsar-descriptors/index.xhtml are available via ...

A wrapper for OpenMopac http://openmopac.net/

JChemPaint dependency

OpenTox Authorization and Authentication client library in Java.

Similarity calculation, feature selection and QSAR model development

Separate dependency for CDK rendering (doesn't depend on jchempaint)

Core classes for Ambit REST application

Workflow module contains classes, common for all workflows, used by AmbitXT plugins.

Chemical name to structure convertor, based on OPSIN package http://sourceforge.net/projects/oscar3-chem/files/

User interface

Apache POI dependenct classes

Ambit2 Rules

AMBIT REST client http://ideaconsult.github.io/apps-ambit/apidocs/

Substance import

Fingerprints

Access to Pubchem, Chemical Identifier Resolver, OpenTox and others