Molecular Clustering + MCS Analysis
rasalsi > Molecular Clustering + MCS Analysis
RASA4 · Drug Design Toolkit
Molecular Clustering + MCS Analysis
Upload an SDF, pick a Tanimoto cutoff, and we’ll cluster the molecules
with the Butina algorithm, compute the Maximum Common Substructure of
every cluster, and email you the cluster SDFs, MCS-highlighted grid
images, and a ranked summary.
Butina Tanimoto clustering
Maximum Common Substructure
Highlighted grid images
Ranked cluster summary
Thanks! Your job is being processed.
We’re clustering your molecules and computing the MCS for each group. Results (cluster SDFs + MCS images + ranking) will arrive in your inbox shortly.
Email:
SDF file:
Cutoff:
Min cluster size:
Job ID:
A typical job takes 30 seconds to 2 minutes. If you don’t see the email, please check your spam folder.
