cgexplore.molecular.GeneratedPrecursor¶

class cgexplore.molecular.GeneratedPrecursor(binder_beads: collections.abc.Sequence[cgexplore._internal.molecular.beads.CgBead], placer_beads: collections.abc.Sequence[cgexplore._internal.molecular.beads.CgBead], molecule: stk._internal.building_block.BuildingBlock, db_key: str, composition: str)[source]¶

Bases: object

Methods

`get_building_block`
`get_smiles`

Attributes

`binder_beads`
`placer_beads`
`molecule`
`db_key`
`composition`

Parameters:

binder_beads (Sequence[CgBead])
placer_beads (Sequence[CgBead])
molecule (BuildingBlock)
db_key (str)
composition (str)

get_building_block()[source]¶

Return type:: BuildingBlock

get_smiles()[source]¶

Return type:: str

binder_beads: Sequence[CgBead]¶

composition: str¶

db_key: str¶

molecule: BuildingBlock¶

placer_beads: Sequence[CgBead]¶