Software
Supplement for "Interpreting linear support vector machines with heat map atom and bond coloring"
The fingerprinting tool requires correct 2D structures with explicit hydrogens. A Java Runtime Environment Version 1.6 is required to run the programs. It might be necessary to add some
additional memory, for example 512MByte (-Xmx512M).
ECFP fingerprint tool for molecular graphs
The resulting ECFP fingerprints are written in LIBSVM/LIBLINEAR format.
Executable JAR, Requirements: JRE 1.6.
Download FingerPrinter
Download FingerPrinter Source
Download Tutorial data set
Learning Library for vHTS including LIBLINEAR
This machine is
suitable for (multi-)classification using high-dimensional sparse
feature vectors. Executable JAR, Requirements:
JRE 1.6.
Download LearningLibrary
Download LearningLibrary Sources
Heat map coloring viewer
Executable for visualization of the
heat map coloring. Requirements: JRE 1.6
Download HeatmapViewer
Download HeatmapViewer Sources
Tutorial
for heat map coloring of tutorial data set
Download Tutorial
Download compound list