polymerist.rdutils.reactions.reactinfo

Classes for encapsulating conserved info about molecular components during a reaction

Attributes

REACTANT_INDEX_PROPNAME

BOND_CHANGE_PROPNAME

Classes

BondChange

For indicating how a bond which changed in a reaction was altered

AtomTraceInfo

For encapsulating information about the origin and destination of a mapped atom, traced through a reaction

BondTraceInfo

For encapsulating information about bonds which are between mapped atoms and which change during a reaction

Module Contents

polymerist.rdutils.reactions.reactinfo.REACTANT_INDEX_PROPNAME: str = 'reactant_idx'
polymerist.rdutils.reactions.reactinfo.BOND_CHANGE_PROPNAME: str = 'bond_change'
class polymerist.rdutils.reactions.reactinfo.BondChange[source]

Bases: enum.StrEnum

For indicating how a bond which changed in a reaction was altered

ADDED
DELETED
MODIFIED
UNCHANGED
class polymerist.rdutils.reactions.reactinfo.AtomTraceInfo[source]

For encapsulating information about the origin and destination of a mapped atom, traced through a reaction

map_number: int
reactant_idx: int
reactant_atom_idx: int
product_idx: int
product_atom_idx: int
class polymerist.rdutils.reactions.reactinfo.BondTraceInfo[source]

For encapsulating information about bonds which are between mapped atoms and which change during a reaction

map_nums: tuple[int, int] | frozenset[int]
product_idx: int | None
product_bond_idx: int | None
bond_change_type: str | BondChange
initial_bond_type: float | rdkit.Chem.BondType
final_bond_type: float | rdkit.Chem.BondType