Examples
Basic Examples (3)
Create a molecule and get a random SMILES string:
Get a list of five random SMILES:
Compare this with the "IsomericSMILES" property, which lists the atoms in canonical order:
To get a reproducible SMILES string, use SeedRandom:
Use BlockRandom to block one use of RandomSmilesString from affecting others:
Options (5)
AllBondsExplicit (1)
By default single and aromatic bonds are elided. Use "AllBondsExplicit"→True to change this:
AllHsExplicit (1)
By default implicit hydrogen counts are only included when necessary. Use "AllHsExplicit"→True to change this:
Isomeric (1)
Use "Isomeric"→True to include stereochemistry information:
Kekulized (1)
Use "Kekulized"→True to use localized single and double bonds in place of aromatic bonds:
Possible Issues (1)
Small molecules will have a limited number of SMILES representations:
Version History
-
1.0.1
– 15 April 2022
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1.0.0
– 06 April 2022
Related Resources