Properties: Difference between revisions
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props.docking.org is a web service for simplifying the calculation of molecular properties. | [https://props.docking.org 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. | 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. | ||
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Props has both a command line and web-based interface. It accepts up to 1000 molecules (smiles, identifier) per transaction. | Props has both a command line and web-based interface. It accepts up to 1000 molecules (smiles, identifier) per transaction. | ||
=== Available API === | |||
==== RDKit ==== | |||
<pre> | |||
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 | |||
</pre> | |||
==== Mayachemtools ==== | |||
<pre> | |||
curl https://props.docking.org/mayachem/standardize.txt -F smiles=@aaa.smi | |||
curl https://props.docking.org/mayachem/cluster.txt -F smiles=@aaa.smi | |||
</pre> | |||
==== DeePred-BBB Predictor ==== | |||
<pre> | |||
curl https://props.docking.org/bbbpred/predictor.txt -F smiles=@aaa.smi | |||
</pre> | |||
[[Category:Services]] | [[Category:Services]] | ||
Revision as of 18:26, 27 April 2023
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