On 10/02/2018 03:32 PM, Peter St. John wrote: > I.e., if I create a new rdkit Molecule with rdkit.Chem.MolFromSmiles(xxx), > will the bond ordering always be the same? If not, does anyone know a a > robust way of specifying a bond within a molecule as a string-based > representation?
https://www.nature.com/articles/sdata201773 -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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