- Align the depiction using a fixed substructure
- Benzodiazepine
- 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 10 nearest neighbors in a data set
- Find the graph diameter
- Heavy atom counts from an SD file
- Highlight a substructure in the depiction
- Iteration through an SD file
- Main Page
- Perform a substructure search on SDF file and report the number of false positives
- Report how many SD file records are within a certain molecular weight range
- Report the similarity between two structures
- Ring counts in a SMILES file
- Unique SMARTS matches against a SMILES string
- Working with SD tag data
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