cleanup(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)

Standardizes a molecule.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
cleanup(mol)

normalize(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)

Applies a series of standard transformations to correct functional groups and recombine charges.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
normalize(mol)

canonical_tautomer(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)

Returns the canonical tautomer for a molecule.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
canonical_tautomer(mol)

charge_parent(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)

Returns the uncharged version of the largest fragment.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
charge_parent(mol)

reionize(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)

Ensures the strongest acid groups are charged first.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
reionize(mol)

neutralize(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)

Uncharges molecules by adding and/or removing hydrogens.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
neutralize(mol)

fragment_parent(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)

Returns the largest fragment after doing a cleanup.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
fragment_parent(mol)