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REINVENT 4 — Vecura
REINVENT 4
REINVENT 4 is a molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design, molecule optimization, and multi-component scoring, built around generative models and reinforcement learning.
Plain list (no header)
CC(=O)Oc1ccccc1
COc1ccc(cc1)C(=O)N
CSV with header (smiles required, name optional)
smiles,name
CC(=O)Oc1ccccc1,Aspirin
QED (drug-likeness)
Weight
Transform
Molecular Weight
Weight
Transform
Low
High
SlogP (lipophilicity)
TPSA
H-Bond Acceptors
H-Bond Donors
Rotatable Bonds
SA Score (synthesizability)
Graph Length (longest path)
Heavy Atoms
Hetero Atoms
Aromatic Rings
Aliphatic Rings
Largest Ring Size
Csp3 Fraction
Molecular Volume
Tanimoto Similarity (vs reference)
Custom Alerts (SMARTS blacklist)
Matching Substructure (SMARTS)
Group Count (SMARTS)
Configure input settings on the left, then click "Run"
