ZINC15:Apps: Difference between revisions
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the only format fmt currently supported is png | the only format fmt currently supported is png | ||
smiles must be urlencoded | smiles must be urlencoded | ||
== chemical reactions == | |||
We have a tool to do chemical reactions. This space is reserved for that app. | |||
== Format conversion == | == Format conversion == | ||
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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 ( | The program ([[RDKit]]) tries to automatically recognize the format of the input. | ||
== Formats supported == | == Formats supported == | ||
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* zincid | * zincid | ||
* molecule name in English | * molecule name in English | ||
== in progress == | |||
We plan to put other apps here. | |||
* tanimoto/dice N x M | |||
* sea | |||
* decoys | |||
* | |||
[[Category:ZINC15]] | [[Category:ZINC15]] | ||
[[Category:Tutorials]] |
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