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Items tagged with "smiles parsing" (2)

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Workflows (2)
Original Uploader

Workflow Substructure Search On Database (1)

Created: 06/11/08 @ 12:02:18

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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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: 97 times | Downloaded: 43 times

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Original Uploader

Workflow Topological Substructure Search Workflow (1)

Created: 06/11/08 @ 16:59:02

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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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: 106 times | Downloaded: 32 times

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