Instantly share code, notes, and snippets.

What would you like to do?
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

This comment has been minimized.

Copy link

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