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How to prepare a molecule file?

1. Search "Naphthylamine" in PubChem Compound. Find "Isomeric SMILES" (recommended) or "Canonical SMILES" of this molecule.

2. Copy the SMILES into Corina and hit "submit" to download the 3D structure of the molecule (PDB). Submit the PDB file to our server.

3. [Optional] Add charges of your molecule using Vega ZZ.

Add charges: Left toolbar --> Charges Potential (recommended Force field: "CHARMM", Charges: "Gasteiger");

Save as: mol2 and submit it to our server. Please note you only need to submit one format (PDB/MOL2) for each molecule file. This is just a demo and you don't have to go through all the steps.