Reaction Services

  1. Reaction Attempts Explorer - dropdown or SMARTS substructure search (link(showme),(link(cocc) ) , description)
  2. Advanced Reaction Attempts Explorer (link(showme), link(cocc))
  3. Solvent Selector (example(showme),example(topo) description, green solvent addition). Real-time linear regression developed by Qian Zhu and maintained by Abhik Seal at Indiana University under the supervision of David Wild. (RA search for Cuepil Choi)
  4. List specific Reaction Attempts as PDF via list of CSIDs (link, description)
  5. OData XML feeds - linked via RXIDs (Reactions ReactionCompounds)

Combinatorial Virtual Library Generation

  1. combiugi (example, description) - generates Ugi product SMILES from aldehyde, amine, carboxylic acid, and isonitrile.
  2. combiimine (example) - generates imine SMILES from aldehyde and amine.
  3. combidba (example) - generate product SMILES for the aldol condensation of two aromatic aldehydes and acetone with sodium hydroxide, e.g. dibenzalacetone (this service uses the list of aldehydes specified by the Google Spreadsheet key of the input file for UCLib012 )

Data Tables

  1. Spreadsheets - linked via RXIDs (Reactions ReactionCompounds)

Source Code

  1. 2010-12-17reactionattempts.zip (reaction attempts explorer - includes both the dropdown and advanced code).