资 源 简 介
Welcome to UNM-Biocomp-HScaf
Introduction
Java package edu.unm.health.biocomp.hscaf, from the University of New Mexico Translational Informatics Division, is an open-source library built upon the JChem toolkit from ChemAxon, for chemical scaffold analysis, for single molecules, datasets, or common-scaffold comparisons of pairs or groups of molecules.
Features
The HierS hierarchical scaffolds algorithm published by Wilkens et al. (2005) is implemented.
This library is dependent on cheminformatics toolkit JChem from ChemAxon Ltd.
Individual molecules or large datasets can be analyzed.
Scaffold trees define a comprehensive, hierarchical set of scaffolds for a molecule, the largest of which corresponds to the Bemis-Murcko framework.
Common scaffolds between two molecules can be
