Molecular

Atoms, Functional Groups and Molecules

• PositionedAtom
• Dummy atom (Du)
• UnitCell
• Torsion
• TorsionInfo
• ThreeSiteFG
• ThreeSiteFactory

Molecular utilities

• separate_molecule
• merge_stk_molecules
• update_stk_from_rdkit_conformer

Molecular Analysis

• MoleculeSplitter
• MoleculeTransformer
• DecomposeMOC
• DitopicThreeSiteAnalyser
• ConstructedAnalyser

Subgroup Analysis

• Subgroup
• SubgroupAnalyser
• AlkyneAngle
• X5Planarity
• C5N1Planarity
• C6Planarity

Manipulating Topology Graphs

• TopologyExtractor
• TopologyInfo
• UnreactedToplogyGraph
• NamedIntermediate
• IntermediatePool

Conversion

• MDAnalysis
• ZMatrix
• Network