Brain AI Aimnet2 Predict Molecule
brain_ai_aimnet2_predict_molecule
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Predict comprehensive molecular properties using AIMNet2 including energy, forces, charges, and dipole moment from a SMILES string.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
smiles |
string | yes | SMILES string of the molecule |
properties |
list | no | List of properties to compute (e.g., ['energy', 'forces', 'charges']) |
charge |
integer | no | Molecular charge (default: 0) |
Examples
Predict properties of benzene
Use AIMNet2 to predict comprehensive molecular properties.
Prompt: “Predict molecular properties of benzene using AIMNet2”
Technical documentation for the AIMNet2 molecule property prediction method
Get documentation for AIMNet2 molecule property prediction.
Prompt: “Technical documentation for the AIMNet2 molecule property prediction method”
Working examples for the AIMNet2 molecule property prediction method
Get examples for AIMNet2 molecule property prediction.
Prompt: “Working examples for the AIMNet2 molecule property prediction method”
Usage guide for the AIMNet2 molecule property prediction method
Get usage_guide for AIMNet2 molecule property prediction.
Prompt: “Usage guide for the AIMNet2 molecule property prediction method”
aimnet2chargescomprehensivedipolehelpmoleculepredictpredict moleculepropertiesusage_guide