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Lib-INVENT — Vecura

Lib-INVENT

Reaction-based generative scaffold decoration model for in silico chemical library design.

Job Name

Scaffolds*

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

Model Choice*

Decorations Per Scaffold

samples

Randomize Scaffolds

Scoring Components

QED (drug-likeness)

Weight

Transform

Molecular Weight

Weight

Transform

Low

High

Tanimoto Similarity (vs reference)

Custom Alerts (SMARTS blacklist)

Batch Size

molecules

Sample Uniquely

Reaction Filter

Configure input settings on the left, then click "Run"