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Chemical Searching

Fast and Accurate Chemical Searching

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  • Chemical similarity searching -
- substructure
- atom and bond properties
- Smiles and Smarts search patterns
- fingerprint similarity
- similarity/substructure combo
- exact match

  • Search local spreadsheets (SDF, Mol files), local databases (Molt) or connect to a MolCart server.
  • Filter by Tanimoto distance cutoffs, match salt, match stereo.
  • Many customizable search rules such as:
- element
- any aromatic
- any aliphatic
- any not carbon
- any halogen
- ring membership
- ring size
- charge
- isotope
- hybridization state
- aromaticity
- connectivity
- define attachment point

  • Various kinds of filters based upon the column content of the source file e.g. filter by chemical property such as molecular weight or string such as vendor name.
  • Output search results to new chemical spreadsheet.

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