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- Break rotatable bonds and report the fragments
- Calculate 0, 1st, 2nd order Molecular Connectivity Indices (MCIs) using openbabel/pybel
- Calculate TPSA
- Change stereochemistry of certain atoms in SMILES file
- Chemistry Toolkit Rosetta Wiki
- Convert SMILES file to SD file
- Convert a SMILES string to canonical SMILES
- Depict a compound as an image
- Detect and report SMILES and SDF parsing errors
- Find the graph diameter
- Iteration through an SD file
- Report how many SD file records are within a certain molecular weight range
- Report the similarity between two structures
- Unique SMARTS matches against a SMILES string