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Items tagged with "smiles parsing" (2)
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Created: 06/11/08 @ 12:02:18
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License: Creative Commons Attribution-Share Alike 3.0 Unported License
This workflow takes as input a SMILES. This represents the substructure, for which the database gets searched. The output of this workflow is a PDF showing the 2D structures of the matched structure from the substructure search on the database.
Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0 Viewed: 88 times | Downloaded: 36 times Tags (5): |
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Original Uploader |
Created: 06/11/08 @ 16:59:02
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License: Creative Commons Attribution-Share Alike 3.0 Unported License
This workflow performs a topological substructure search. The molecules to be searched are loaded from a MDL SD file. The substructure is loaded from a SMILES (workflow input). The matched molecules are converted to CML and for the molecules which do not contain the substructure the InChI is generated.
Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0 Viewed: 94 times | Downloaded: 28 times Tags (6): |
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