How to run a calculation with SMARTCyp

Run SMARTCyp

Input for SMARTCyp

You will have to make input molecule(s) in one out of three possible ways:

1. Get molecule from ChemDoodle
2. Enter Smiles String
3. Upload file (in mol, sdf or smiles format)

After that, the calcuation starts by clicking the "Start SMARTCyp" button. If the molecule could not be used in a SOM prediction, an error message will occur.

How to: "Enter Smiles String"

An example of smiles string that can be pasted into the text field for the smiles string is shown below. It can be pasted into the text field in the section called "Enter Smiles String"

Ex: Smiles string: O=C5C=4C(=O)Oc3c1c(OC2O\C=C/C12)cc(OC)c3C=4CC5

How to: "Upload file (in mol, sdf or smiles format)"

Example of files in mol, smi or sdf format that can be uploaded and used for a SMARTCyp prediction are shown below. Click on "Choose file" to select the file.

• mol format: molecule.mol
• smiles format (two molecules): molecules.smi
• sdf format (three molecules): molecules.sdf