| name | molclaw-admet |
| description | Predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the input molecules. |
| license | MIT license |
| metadata | {"skill-author":"PJLab"} |
ADMET Properties Prediction
Note:
- Local files are not directly accessible by the server. Please upload them to the server using
molclaw-file-transfer before execution.
- For PDB file inputs, it is recommended to preprocess them using
molclaw-pdbfixer before execution.
- Please refer to skill
molclaw-scp-server to complete tool invocation.
The description of tool pred_mol_admet.
Predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the input molecules from smiles list or file.
Args:
smiles_list (List[str]): Required list of input SMILES strings; pass [] when using smiles_file
smiles_file (str): Required path to a TXT/CSV SMILES file; pass '' when using smiles_list
Return:
status (str): success/error
msg (str): message
json_content (List[Dcit]): List of dict, each containing the keys 'smiles', 'physicochemical', 'druglikeness' and 'admet_predictions', where 'admet_predictions' includes over 90 key-value pairs representing various molecular properties
json_file (str): Path to the json file saving the ADMET prediction results
How to use tool pred_mol_admet :
