rdkit.Chem.Fingerprints.ClusterMols module¶
- utility functionality for clustering molecules using fingerprints
includes a command line app for clustering
- Sample Usage:
python ClusterMols.py -d data.gdb -t daylight_sig –idName=”CAS_TF” -o clust1.pkl –actTable=”dop_test” –actName=”moa_quant”
- rdkit.Chem.Fingerprints.ClusterMols.ClusterFromDetails(details)¶
Returns the cluster tree
- rdkit.Chem.Fingerprints.ClusterMols.ClusterPoints(data, metric, algorithmId, haveLabels=False, haveActs=True, returnDistances=False)¶
- rdkit.Chem.Fingerprints.ClusterMols.GetDistanceMatrix(data, metric, isSimilarity=1)¶
data should be a list of tuples with fingerprints in position 1 (the rest of the elements of the tuple are not important)
Returns the symmetric distance matrix (see ML.Cluster.Resemblance for layout documentation)