Substructure matcher finds implicit hydrogens as atoms
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
**Steps to Reproduce**
```
smiles = "C";
smarts = "[!#6]";
Indigo indigo = new Indigo();
IndigoObject pattern = indigo.loadSmarts(smarts);
IndigoObject molecule = indigo.loadMolecule(smiles);
IndigoObject match = indigo.substructureMatcher(molecule).match(pattern);
if (match !=null) // a match is produced here. Working correctly for version 1.12.
```
**Actual behavior**
Match returns non-zero result for implicit hydrogens
**Expected behavior**
There should be no match for implicit hydrogens
**Environment details:**
- 1.18
Contributor guide
No contributing guide indexed for this repository
Research direction
Start by reproducing the issue with the provided Indigo, loadSmarts, loadMolecule, and substructureMatcher calls using molecule "C" and pattern "[!#6]". Locate the substructure-matching entry point and verify that implicit hydrogens are not returned as atom matches; add or update a regression test if the project has one for this behavior.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp, java
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100