Enamine Chemical Cluster - Molecular Properties
~6,000 moleculeschemistrymoleculesfiltering
A TMAP of ~6,000 molecules from Enamine cluster 65053, built from Morgan fingerprints (Jaccard metric). The visualization includes five color layers computed from built-in domain utilities: molecular weight (viridis), LogP (plasma), ring count (categorical), QED drug-likeness (magma), and Murcko scaffolds (tab10). SMILES structures are rendered as tooltips. The HTML export includes filter and search side panels for interactive exploration of molecular property distributions across the tree.
Enamine Chemical Cluster - Molecular PropertiesOpen full page
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How it was made
generate.pypython
from tmap import TMAP
from tmap.utils import fingerprints_from_smiles, molecular_properties, murcko_scaffolds
fps = fingerprints_from_smiles(smiles, fp_type="morgan", radius=2, n_bits=2048)
props = molecular_properties(smiles, properties=["mw", "logp", "n_rings", "qed"])
scaffolds = murcko_scaffolds(smiles)
model = TMAP(metric="jaccard", n_neighbors=20, seed=42).fit(fps)
viz = model.to_tmapviz()
viz.add_smiles(smiles)
viz.add_color_layout("MW", props["mw"].tolist(), color="viridis")
viz.add_color_layout("LogP", props["logp"].tolist(), color="plasma")
viz.add_color_layout("Ring Count", props["n_rings"].tolist(), categorical=True)
viz.add_color_layout("QED", props["qed"].tolist(), color="magma")
viz.add_label("Scaffold", scaffolds.tolist())
viz.write_html("molecules.html")