Molecular properties

empiricalformula(mol::GraphMol) -> String

Return the empirical formula in Hill system.

hacceptorcount(mol::GraphMol) -> Int

Return the number of hydrogen bond acceptors (N, O and F).

hdonorcount(mol::GraphMol) -> Int

Return the number of hydrogen bond donors (O and N attached to hydrogens).

heavyatomcount(mol::GraphMol) -> Int

Return the total number of non-hydrogen atoms.

molecularformula(mol::GraphMol) -> String

Return the molecular formula in Hill system.

precalculate!(mol::GraphMol)

Convenient method to pre-calculate and cache performance bottleneck descriptors.

rotatablecount(mol::GraphMol) -> Int

Return the number of rotatable bonds.

sssr(mol::UndirectedGraph) -> Vector{Vector{Int}}

Calculate Small set of smallest rings (SSSR).

This returns a vector of rings represented as a vector of atom node index along with the cycle path.

sssrmembership(mol::UndirectedGraph) -> Vector{Set{Int}}

Return size n vector of SSSR membership set where n is the number of atom nodes.

The numbers in the set correspond to the index of sssr that the node belongs.

wclogp(mol::GraphMol) -> Float64

Return predicted logP value calculated by using Wildman and Crippen method.

Reference

1. Wildman, S. A. and Crippen, G. M. (1999). Prediction of Physicochemical Parameters by Atomic Contributions. Journal of Chemical Information and Modeling, 39(5), 868–873. https://doi.org/10.1021/ci990307l

inchi(molblock::String) -> String
inchi(mol::GraphMol) -> String

Generate InChI string from molblock string or molecule

inchikey(inchi::String) -> String
inchikey(mol::GraphMol) -> String

Generate InChI key from InChI string or molecule