asad/centres
Perception and labelling of stereogenic centres in chemical structures
some useful r-scripts
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Perception and labelling of stereogenic centres in chemical structures
Implementation of an agglomerative hierarchical clustering algorithm in Java. Different linkage approaches are supported.
This is a hashed fingerprint based on the shortest path. The idea is to skip the exhaustive path based finger printers where the runtime is exponential.
Generic code for reporting similarity between two pattern vectors with weights