Properties - Revision history

Khtang at 19:30, 27 April 2023

2023-04-27T19:30:49Z

← Older revision		Revision as of 19:30, 27 April 2023
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	<pre>		<pre>
	curl https://props.docking.org/rdkit/props.txt -F smiles=@aaa.smi		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/fp.txt -F smiles=@aaa.smi
	curl https://props.docking.org/rdkit/tc.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		curl https://props.docking.org/rdkit/smi2sdf -F smiles=@aaa.smi

Khtang: /* RDKit */

2023-04-27T18:38:55Z

RDKit

← Older revision		Revision as of 18:38, 27 April 2023
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	=== Available API ===		=== Available API ===
	==== RDKit ====		==== [https://www.rdkit.org/docs/index.html RDKit] ====
	<pre>		<pre>
	curl https://props.docking.org/rdkit/props.txt -F smiles=@aaa.smi		curl https://props.docking.org/rdkit/props.txt -F smiles=@aaa.smi
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	curl https://props.docking.org/rdkit/smi2sdf -F smiles=@aaa.smi		curl https://props.docking.org/rdkit/smi2sdf -F smiles=@aaa.smi
	</pre>		</pre>

	==== [http://www.mayachemtools.org/index.html Mayachemtools] ====		==== [http://www.mayachemtools.org/index.html Mayachemtools] ====
	<pre>		<pre>

Khtang at 18:38, 27 April 2023

2023-04-27T18:38:05Z

← Older revision		Revision as of 18:38, 27 April 2023
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	curl https://props.docking.org/rdkit/smi2sdf -F smiles=@aaa.smi		curl https://props.docking.org/rdkit/smi2sdf -F smiles=@aaa.smi
	</pre>		</pre>
	==== Mayachemtools ====		==== [http://www.mayachemtools.org/index.html Mayachemtools] ====
	<pre>		<pre>
	curl https://props.docking.org/mayachem/standardize.txt -F smiles=@aaa.smi		curl https://props.docking.org/mayachem/standardize.txt -F smiles=@aaa.smi
	curl https://props.docking.org/mayachem/cluster.txt -F smiles=@aaa.smi		curl https://props.docking.org/mayachem/cluster.txt -F smiles=@aaa.smi
	</pre>		</pre>
	==== DeePred-BBB Predictor ====		==== [https://github.com/12rajnish/DeePred-BBB DeePred-BBB Predictor] ====
	<pre>		<pre>
	curl https://props.docking.org/bbbpred/predictor.txt -F smiles=@aaa.smi		curl https://props.docking.org/bbbpred/predictor.txt -F smiles=@aaa.smi

Khtang at 18:26, 27 April 2023

2023-04-27T18:26:51Z

@@ Line 1: / Line 1: @@
-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.
@@ Line 6: / Line 6: @@
 Props has both a command line and web-based interface.  It accepts up to 1000 molecules (smiles, identifier) per transaction.
 [[Category:Services]]

Frodo: asdf

2023-03-31T18:16:49Z

asdf

New page

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.

[[Category:Services]]