Basic chemical properties

Molecular properties

MolecularGraph.molweight — Method.
molweight(mol::VectorMol; digits=2) -> Float64

Return standard molecular weight.

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MolecularGraph.H_acceptor_count — Method.
H_acceptor_count(mol::VectorMol) -> Int

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

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MolecularGraph.H_donor_count — Method.
H_donor_count(mol::VectorMol) -> Int

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

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MolecularGraph.wclogp — Method.
wclogp(mol::VectorMol) -> 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
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MolecularGraph.rotatable_count — Method.
rotatable_count(mol::VectorMol) -> Int

Return the number of rotatable bonds.

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