MolDraw.GeometryData

data GeometryData

Contains the atoms and bond segments which should be drawn.

atoms :: GeometryData -> List GeometryAtom

Get the atoms which should be drawn.

bondSegments :: GeometryData -> List BondSegment

Get the bond segments which should be drawn.

fromV3000Content :: Content -> GeometryData

Create GeometryData from V3000 MDL file content.

maybeParseV3000 :: String -> Either String GeometryData

Create GeometryData by trying to parse V3000 MDL file content.

maybeMolecule :: Array Atom -> Array Bond -> Either String GeometryData

Create GeometryData from explicit atoms and bonds.

The reason this returns an Either, is that the provided bonds maybe be invalid. For example, if you have 3 atoms, but also a bond, which says its connected to an atom with id 50. This is clearly invalid input.