Properties

props.docking.org is a web service for simplifying the calculation of molecular properties.

The service wraps publicly available software for calculating molecular properties from SMILES. If you want to calculate millions of molecules, it will probably be faster to obtain the software yourself, but for small sets of a few thousand molecules, props.docking.org offers a simple service that can be useful, and hides the complexity of installing and running software.

Props has both a command line and web-based interface. It accepts up to 1000 molecules (smiles, identifier) per transaction.

Available API

RDKit

     curl https://props.docking.org/rdkit/props.txt -F  smiles=@aaa.smi
     curl https://props.docking.org/rdkit/fingerprints.txt -F  smiles=@aaa.smi
     curl https://props.docking.org/rdkit/tc.txt -F  smiles=@aaa.smi
     curl https://props.docking.org/rdkit/smi2sdf -F  smiles=@aaa.smi

Mayachemtools

     curl https://props.docking.org/mayachem/standardize.txt -F  smiles=@aaa.smi
     curl https://props.docking.org/mayachem/cluster.txt -F  smiles=@aaa.smi

DeePred-BBB Predictor

     curl https://props.docking.org/bbbpred/predictor.txt -F  smiles=@aaa.smi