openbabel 0.5.4

Rust bindings to cheminformatics toolbox OpenBabel
Documentation 
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//! Openbabel Molecule
//!
//!
//! # Create a Molecule from a SMILES string
//! ```
//! use openbabel::molecule;
//!
//! let mol = molecule::Molecule::new_from_smiles("c1ccccc1");
//! assert_eq!(mol.num_atoms(), 6);
//! assert_eq!(mol.num_bonds(), 6);
//! assert_eq!(mol.num_hvy_atoms(), 6);
//! ```

use ob_rs::ob;
use crate::io::conversion::Conversion;
use crate::io::formats::OutputFormat;

pub struct Molecule {
    pub ob_mol: cxx::UniquePtr<ob::OBMol>,
}

impl Molecule {
    pub fn new_from_smiles(smiles: &str) -> Self {
        cxx::let_cxx_string!(smiles_cxx = smiles);
        Self {
            ob_mol: ob::OBMol_from_smiles(&smiles_cxx),
        }
    }

    /// Returns `ob_mol` as a [String](std::String) in the specified
    /// [OutputFormat](crate::io::formats::OutputFormat) 
    pub fn to_string(&self, conv: &Conversion, format: &OutputFormat) -> String {
        conv.set_output_format(format);
        ob::OBConversion_write_string(&conv.ob_conv, &self.ob_mol)
    }

    pub fn is_valid(&self) -> bool {
        !self.ob_mol.is_null()
    }
    pub fn num_atoms(&self) -> u32 {
        ob::OBMol_num_atoms(&self.ob_mol)
    }
    pub fn num_bonds(&self) -> u32 {
        ob::OBMol_num_bonds(&self.ob_mol)
    }
    pub fn num_hvy_atoms(&self) -> u32 {
        ob::OBMol_num_hvy_atoms(&self.ob_mol)
    }
    pub fn get_mol_wt(&self) -> f64 {
        ob::OBMol_get_mol_wt(&self.ob_mol)
    }
}

pub trait ToMol {
    fn to_mol(&self, conv: &Conversion) -> Result<Molecule, ()>;
}

#[cfg(test)]
mod test_mod_molecule {
    use super::*;

    #[test]
    fn test_molecule() {
        let mol = Molecule::new_from_smiles("CCNCC");
        assert!(mol.is_valid());
        assert_eq!(mol.num_atoms(), 5);
        assert_eq!(mol.num_bonds(), 4);
        assert_eq!(mol.num_hvy_atoms(), 5);
        assert!(
            (mol.get_mol_wt() - 73.137).abs() < 1e-3,
            "mol wt is {}",
            mol.get_mol_wt()
        );
    }
}