Closed dr-marsmm closed 1 year ago
QCEngine can now generate canonical smiles string (with stereochemistry) using RDKit
canonical smiles string with rdkit plus unit testing
Merging #396 (2379c66) into master (1887e71) will increase coverage by 0.05%. The diff coverage is 92.72%.
0.05%
92.72%
Description
QCEngine can now generate canonical smiles string (with stereochemistry) using RDKit
Changelog description
canonical smiles string with rdkit plus unit testing
Status