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searching_function [2025/02/10 08:16] – shankarsearching_function [2025/02/10 08:18] (current) – shankar
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     -**Canonical**: The stereochemistry of the input molecule will be ignored for this search. The canonicalization method used for this search is provided by CDK’s “unique” flavour of SmilesGenerator. Using the above example and same input, the result of this search would only return the E and Z enantiomers of 1-Propenol.     -**Canonical**: The stereochemistry of the input molecule will be ignored for this search. The canonicalization method used for this search is provided by CDK’s “unique” flavour of SmilesGenerator. Using the above example and same input, the result of this search would only return the E and Z enantiomers of 1-Propenol.
     -**Exact**: Both stereochemistry and charge of the SMILES will be preserved. The provided input will be processed by CDK’s “absolute” flavour of SmilesGenerator to ensure that stereochemistry is preserved and that different atom orderings of SMILES that represent the same molecule (e.g., acetone can be represented as CC(=O)C and as CC(C)=O) are mapped to a common SMILES. Using the same example and input as above the output will be (E)-1-Propenol independently of the atom ordering (i.e., using “C(/C)=C/C” as input will also return only (E)-1-Propenol).     -**Exact**: Both stereochemistry and charge of the SMILES will be preserved. The provided input will be processed by CDK’s “absolute” flavour of SmilesGenerator to ensure that stereochemistry is preserved and that different atom orderings of SMILES that represent the same molecule (e.g., acetone can be represented as CC(=O)C and as CC(C)=O) are mapped to a common SMILES. Using the same example and input as above the output will be (E)-1-Propenol independently of the atom ordering (i.e., using “C(/C)=C/C” as input will also return only (E)-1-Propenol).
 +  - **InChIKey**: The option of searching by InChIKey is also provided. For this method, it is permitted to use the entire InChIKey as well as parts of it, and it will be used to match with the compounds in the provided packages.
  
  
searching_function.txt · Last modified: 2025/02/10 08:18 by shankar