get_mol(mol_string::AbstractString, details::Union{Dict{String,Any},Nothing}=nothing)::Union{Mol,Nothing}

Get a mol from a molblock (v2000, v3000), SMILES or SMARTS.

Examples

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

get_qmol(mol_string::AbstractString, details::Union{Dict{String,Any},Nothing}=nothing)::Union{Mol,Nothing}

Get a query mol (for substructure search) for a molblock (v2000, v3000), SMILES or SMARTS.

Examples

mol = get_qmol("c1ccccc1")

get_rxn(rxn_string::AbstractString, details::Union{Dict{String,Any},Nothing}=nothing)::Union{Reaction,Nothing}

Get a Reaction object from SMARTS. It can only be currently used with get_rxn_svg function.

Examples

rxn = get_rxn("[CH3:1][OH:2]>>[CH2:1]=[OH0:2]")

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

Get the SMILES for a mol object.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
smiles = get_smiles(mol)

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

Get the SMARTS for a mol object.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
smarts = get_smarts(mol)

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

Get the molblock (V2000) for a mol object.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
molblock = get_molblock(mol)

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

Get the molblock (V3000) for a mol object.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
v3kmolblock = get_v3kmolblock(mol)

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

Get the InChI for a mol object.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
inchi = get_inchi(mol)

get_inchi_for_molblock(molblock::AbstractString, details::Union{Dict{String,Any},Nothing}=nothing)::String

Get the InChI for a molblock.

Examples

inchi = get_inchi_for_molblock(molblock)

get_inchikey_for_inchi(inchi::AbstractString)

Get the InChIKey for a InChI.

Examples

inchikey = get_inchikey_for_inchi("InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)")