Create a gist now

Instantly share code, notes, and snippets.

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
@asad
Owner
asad commented Jul 31, 2012

Fingerprint Clustering test cases as SMILES

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment