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Changeset [d1b9605c90b1667ede4551f507573def4a5c6ba3] by timvdm

Revision d1b9605c90b1667ede4551f507573def4a5c6ba3, committed by timvdm · May 29th, 2010 @ 07:33 PM

Add substructure search:
jchemhub.algorithm.query.Query
jchemhub.algorithm.query.QueryAtom
jchemhub.algorithm.query.QueryBond
jchemhub.algorithm.query.MoleculeCompiler (convert molecule into query)
jchemhub.algorithm.query.SmilesCompiler (convert qmiles to query)
jchemhub.algorithm.query.DFSMapper (depth-first based structure search)

todo:
jchemhub.algorithm.query.SmartsCompiler (SMARTS -> Query) faster mapper http://github.com/kemia/kemia/commit/d1b9605c90b1667ede4551f507573d...

5 changed files

  • A jchemhub/algorithm/query/dfsmapper.js
  • A jchemhub/algorithm/query/moleculecompiler.js
  • A jchemhub/algorithm/query/query.js
  • A jchemhub/algorithm/query/query_test.html
  • A jchemhub/algorithm/query/smilescompiler.js