RDKitMinimalLib.cleanup
— Functioncleanup(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)
Standardizes a molecule.
Examples
mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
cleanup(mol)
RDKitMinimalLib.normalize
— Functionnormalize(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)
RDKitMinimalLib.canonical_tautomer
— Functioncanonical_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)
RDKitMinimalLib.charge_parent
— Functioncharge_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)
RDKitMinimalLib.reionize
— Functionreionize(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)
RDKitMinimalLib.neutralize
— Functionneutralize(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)
RDKitMinimalLib.fragment_parent
— Functionfragment_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)