Align the depiction using a fixed substructureBenzodiazepineBreak rotatable bonds and report the fragments
Calculate 0, 1st, 2nd order Molecular Connectivity Indices (MCIs) using openbabel/pybelCalculate TPSAChange stereochemistry of certain atoms in SMILES file
Chemistry Toolkit Rosetta WikiConvert SMILES file to SD fileConvert a SMILES string to canonical SMILES
Depict a compound as an imageDetect and report SMILES and SDF parsing errorsFind the 10 nearest neighbors in a data set
Find the graph diameterHeavy atom counts from an SD fileHighlight a substructure in the depiction
Iteration through an SD filePerform a substructure search on SDF file and report the number of false positivesReport how many SD file records are within a certain molecular weight range
Report the similarity between two structuresRing counts in a SMILES fileUnique SMARTS matches against a SMILES string
Working with SD tag data
File:3016.pngFile:3016 highlighted.indigo.pngFile:3016 highlighted.rdkit.png
File:Align oe.gifFile:Benzodiazepine core.pngFile:CTR2.png
File:CTR7.pngFile:Cactvs aligned4x4.pngFile:Cactvs id3016.png
File:Cactvs rec3016.pngFile:Caffeine.pngFile:Caffeine.rdkit.png
File:Caffeine cactvs.pngFile:Caffeine indigo.pngFile:Caffeine indigo 2.png
File:Caffeine openeye.gifFile:Combined.rdkit.pngFile:Example.jpg
File:Feature.pngFile:Forum new.gifFile:Highlight oe.gif
File:Indigo grid.pngFile:Indigo grid white.pngFile:Lyssin.png
File:Placeholder item.pngFile:Placeholder location.pngFile:Placeholder other.png
File:Placeholder person.pngFile:Wiki-Preview.pngFile:Wiki.png
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