InChI

inchi(mol::SimpleMolGraph; options::String = "", verbose::Bool = false) -> Union{String,Nothing}
inchi(molblock::String; options::String = "", verbose::Bool = false) -> Union{String,Nothing}

Generate InChI string from molblock string or molecule.

Options, e.g. "SNon" for 'no stereo information' are specified in https://github.com/mojaie/libinchi/blob/master/INCHIBASE/src/inchiapi.h

inchikey(inchi::String) -> Union{String,Nothing}
inchikey(mol::MolGraph) -> Union{String,Nothing}

Generate InChI key from InChI string or molecule

function inchitomol(inchi::String; options = "", config::Union{Nothing,Dict{Symbol,Any}} = nothing)

Generate molecule from inchi string, options are specified in https://github.com/mojaie/libinchi/blob/master/INCHIBASE/src/inchiapi.h config is for internal or advanced use only. Maybe removed in a future release.

inchitosdf(inchi::AbstractString; options::String = "", config::Union{Nothing,Dict{Symbol,Any}})

Generate sdf string from inchi string. This new version goes via parsing to a MolGraph and exporting as sdf. Parsing options are specified in https://github.com/mojaie/libinchi/blob/master/INCHIBASE/src/inchiapi.h Coordinates are generated via coordgen (Schrödinger coordgenlibs).