ALVOStructural Search
Exact search preserves salts and stereochemistry. Similarity search uses Morgan/ECFP-like (radius 2, 2048 bits) + Tanimoto.
You can paste a SMILES string or build the structure graphically.
No compounds selected.
Chemical Space
Each sphere represents one chemical compound. Duplicate tubes remain associated with the compound. When a query molecule is provided, color indicates Tanimoto similarity: red = low, blue = high.
Leave empty to visualize the entire library. For clustering, provide a reference molecule.
Tanimoto similarity to query
0.0 · low1.0 · high
Fixed size = 1 chemical compound
Select a sphere
Compound data and its physical samples will appear here.
Compound Clustering
Compounds above the query threshold are clustered by molecular similarity using Morgan/Tanimoto + Butina. The representative is the medoid: a real library compound that best represents the other cluster members.
Select clusters to export:
Run a search with a reference molecule and then cluster the results.
Sample Inventory
Use Reserve to set aside a sample for an experiment, Consume when the tube is no longer available, and Discard when it can no longer be used. Each change requires a reason and is recorded in the history.
ALVO Freezer Physical Map
Navigate the physical library organization: ALVO Freezer → Hack → Position → Drawer → Slot → Box → Well. Each box has 96 positions. Empty boxes and positions are also shown, allowing you to quickly identify available and full storage space.
Register Compound
Register the chemical identity and the first physical sample. MW is calculated automatically by RDKit. For synthetic compounds, ¹H-NMR and ¹³C-NMR are required. The preparation can be dissolved or undissolved (solid).
Database
Build Molecule
Draw the chemical structure and then transfer it to ChemLib.
Add Sample / Tube
Administration
Import Library — CSV/XLSX
Required workflow: Preview → Validation → Import. ChemLib does not silently correct, reinterpret, or discard data. Invalid rows are explicitly marked; chemical duplicates are retained as separate physical samples.
Projects
Users
Email Service
ChemLib sends registration and password-recovery codes through Gmail API using OAuth 2.0. No Gmail password is stored by ChemLib.
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Backup & Restore
The backup includes the PostgreSQL database and NMR files stored by ChemLib. Keep the backup outside the server computer.
Library Reset
Permanently removes all compounds, samples, NMR files, inventory events, and projects except General. Users and audit history are preserved.