InChI
MolecularGraph.inchi
— Methodinchi(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
MolecularGraph.inchikey
— Methodinchikey(inchi::String) -> Union{String,Nothing}
inchikey(mol::MolGraph) -> Union{String,Nothing}
Generate InChI key from InChI string or molecule
MolecularGraph.inchitomol
— Methodfunction 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.
MolecularGraph.inchitosdf
— Methodinchitosdf(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).