Features

ChemmineR provides functions to parse single and batch SDF files and generate atom pair descriptors.

Based on the generated atom pair descriptors, a function is provided to calculate pairwise similarities between compounds.

A search function is available to perform structural similarity searches in compound databases.

A new binning clustering method was developed to join compounds into discrete structural similarity groups. Cluster results for several similarity thresholds can be calculated in a single clustering process.

Users can view and compare any combination of compound structure images in large batches via a standard internet browser along with extensive compound annotation information and custom data tables for basic QSAR analyses.