jCompoundMapper For Mac Publisher's description
from jCompoundMapper Team
jCompoundMapper provides popular fingerprinting algorithms for chemical...
* jCompoundMapper provides popular fingerprinting algorithms for chemical graphs such as depth-first search fingerprints, shortest-path fingerprints, extended connectivity fingerprints, autocorrelation fingerprints (e.g. CATS2D), radial fingerprints (e.g. Molprint2D), geometrical Molprint, atom pairs, and pharmacophore fingerprints
* jCompoundMapper provides exporters for several formats for machine learning tools such as LIBSVM, LIBLINEAR, and WEKA.
* jCompoundMapper allows for a parameterization like search depth, distance cut-offs, or atom typing. In case of hashed fingerprints you may configure the size of the hash space.
* jCompoundMapper for the computation of similarity matrices for clustering approaches or as input format for LIBSVM
* jCompoundMapper can be used as a lightweight jar library or a stand-alone executable
* jCompoundMapper is solely based on open source software with a liberal license. It uses the chemical expert system of the Chemistry Development Kit.
System Requirements:В· Java
Program Release Status: New Release
Program Install Support: Install and Uninstall