Difference between revisions of "ZINC15:Apps"

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* coords is optional, and can be 1D (default), 2D or 3D
 
* coords is optional, and can be 1D (default), 2D or 3D
  
The program (rdkit) tries to automatically recognize the format of the input.  
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The program ([[RDKit]]) tries to automatically recognize the format of the input.  
  
 
== Formats supported ==
 
== Formats supported ==

Latest revision as of 04:19, 1 October 2015

ZINC15 supports applications (apps). Here are the currently supported apps.

Image rendering

http://zinc15.docking.org/apps/mol/draw.<fmt>?smiles=<smiles>

the only format fmt currently supported is png smiles must be urlencoded

chemical reactions

We have a tool to do chemical reactions. This space is reserved for that app.

Format conversion

http://zinc15.docking.org/apps/convert?from=<input>&to=<fmt>&coords=<type>

where

  • input is the input molecule, in any of the <fmt> formats below
  • fmt is one of the following formats
  • coords is optional, and can be 1D (default), 2D or 3D

The program (RDKit) tries to automatically recognize the format of the input.

Formats supported

pdb, sdf, smi (smiles), smarts, ctab (SDF), mol (SDF), inchi, inchikey, binary (raw rdkit representation)

Not currently supported formats include

  • mol2
  • zincid
  • molecule name in English

in progress

We plan to put other apps here.

  • tanimoto/dice N x M
  • sea
  • decoys