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

Get Morgan (ECFP like) fingerprints.

Examples

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

fp_details = Dict{String, Any}("nBits" => 512, "radius" => 2)
morgan_fp = get_morgan_fp(mol, fp_details)

get_morgan_fp_as_bytes(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)::Vector{UInt8}

Get Morgan (ECFP like) fingerprints as bytes.

Examples

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

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

Get RDKit fingerprints.

Examples

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

get_rdkit_fp_as_bytes(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)::Vector{UInt8}

Get RDKit fingerprints as bytes.

Examples

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

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

Get RDKit Pattern fingerprints.

Examples

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

get_pattern_fp_as_bytes(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)::Vector{UInt8}

Get RDKit Pattern fingerprints as bytes.

Examples

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

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

Get atom pair fingerprints.

Examples

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

get_atom_pair_fp_as_bytes(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)::Vector{UInt8}

Get atom pair fingerprints as bytes.

Examples

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

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

Get topological torsion fingerprints.

Examples

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

get_topological_torsion_fp_as_bytes(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)::Vector{UInt8}

Get topological torsion fingerprints as bytes.

Examples

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

get_descriptors(mol::Mol)::Dict{String, Any}

Get physico-chemical descriptors.

Examples

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