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SDF file clustering utility
The utility accepts a single SDF file with many molecules and splits it in several SDF files based on chemical similarity, i.e. performs structure-based small molecule clustering.
If small molecules carry SDF tags, clusters can be batch-processed to extract <average>, <min> and <max> values of any tag within each cluster to aid cluster analysis.
All operations are quickly done in GUI and do not require lengthy tuning or setup procedures. The module has been tested with data sets of up to 140,000 molecules and SDF files of up to 240 MB.
The utility accepts a single SDF file with many molecules and splits it in several SDF files based on chemical similarity, i.e. performs structure-based small molecule clustering.
If small molecules carry SDF tags, clusters can be batch-processed to extract <average>, <min> and <max> values of any tag within each cluster to aid cluster analysis.
All operations are quickly done in GUI and do not require lengthy tuning or setup procedures. The module has been tested with data sets of up to 140,000 molecules and SDF files of up to 240 MB.
Small molecule clustering panel contains clustering tool (1) and cluster analysis tool (2).
SDF clustering utility
