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Example molecules for clustering
mol.1 "C1=CC2=CC=C3C4=CC5=CC6=CC=CC=C6C=C5C=C4C=CC3=C2C=C1"
mol.2 "C1=CC2=CC3=CC=CC=C3C=C2C=C1"
mol.3 "C1=CC2=CC=CC=C2C=C1"
mol.4 "C1=CC=CC=C1"
mol.5 "C1CCCCC1"
mol.6 "C1CCC=CC1"
mol.7 "C1CC=CC=C1"
mol.8 "CCCCCC"
mol.9 "CCCCC(C)C"
mol.10 "CC1=CC(C)=CC=C1"
mol.11 "CC1=CC(O)=CC=C1
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@asad

asad Jul 31, 2012

Fingerprint Clustering test cases as SMILES

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asad commented Jul 31, 2012

Fingerprint Clustering test cases as SMILES

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