jCompoundMapper 1.0

Company: jCompoundMapper Team

Date Added: December 01, 2013 | Visits: 376

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* 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.

Requirements: No special requirements

Platforms: Mac, Mac OSX

Keyword: Approaches, Chemical, Clustering, Computation, Configure, Executable, Expert, Fingerprints, Format, Hashed, Input, Jcompoundmapper, Libsvm, Lightweight, Matrices, Search, Similarity, Space, Typing

Users rating: 0/10

License: Freeware

Size: 10.12 MB

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