Partial fix to a problem with implicit Hs being written to SMARTS (#8893)

* Partially resolve a problem with implicit Hs ending up in SMARTS

* update doctest

* document in release notes
This commit is contained in:
Greg Landrum
2025-10-24 07:50:06 +02:00
committed by GitHub
parent 8844c55572
commit 0ee90279b5
10 changed files with 108 additions and 64 deletions

View File

@@ -22,6 +22,9 @@ GitHub)
`Chem.CanonicalRankAtoms(mol, breakTies=False)`.
- The behavior of H removal has changed slightly: hydrides will no longer removed
by default, as this changes the global charge of the mol.
- `MolToSmarts()` no longer adds implicit hydrogens to atoms without queries. The
one exception to this is for chiral atoms, which will still have an implicit H
added if present.
## New Features and Enhancements: