openbabel-sys 0.5.4+openbabel-3.1.1

Native bindings to OpenBabel
Documentation 
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#pragma once
#include <memory>
#include "rust/cxx.h"
#include <openbabel/mol.h>
#include <openbabel/parsmart.h>
#include <openbabel/obconversion.h>
#include <openbabel/forcefield.h>

namespace OpenBabel {
    class OBMol;
    class OBSmartsPattern;
    class OBConversion;
    class OBForceField;

    // Debug
    void print_global_instances();

    // OBConversion
    // std::unique_ptr<OBMol> OBConversion_smi_to_mol(const std::string &smiles);
    std::unique_ptr<OBConversion> OBConversion_new();
    bool OBConversion_set_in_format(const std::unique_ptr<OBConversion> & pConv, const std::string &input_format);
    bool OBConversion_set_out_format(const std::unique_ptr<OBConversion> & pConv, const std::string &output_format);
    bool OBConversion_set_in_and_out_formats(const std::unique_ptr<OBConversion> & pConv, const std::string &input_format, const std::string &output_format);
    bool OBConversion_read_string(const std::unique_ptr<OBConversion> & pConv, const std::unique_ptr<OBMol> & pMol, const std::string &input);
    rust::String OBConversion_write_string(const std::unique_ptr<OBConversion> & pConv, const std::unique_ptr<OBMol> & pMol);
    bool OBConversion_read_file(const std::unique_ptr<OBConversion> & pConv, const std::unique_ptr<OBMol> & pMol, const std::string &input_path);
    bool OBConversion_write_file(const std::unique_ptr<OBConversion> & pConv, const std::unique_ptr<OBMol> & pMol, const std::string &input_path);
    rust::Vec<rust::String> OBConversion_get_supported_input_format();
    rust::Vec<rust::String> OBConversion_get_supported_output_format();


    // OBForceField
    std::unique_ptr<OBForceField> OBForceField_find_forcefield(const std::string &ff_name);
    unsigned int OBForceField_setup(const std::unique_ptr<OBMol> & pMol, const std::unique_ptr<OBForceField> & pFF);
    void OBForceField_conjugate_gradients(const std::unique_ptr<OBForceField> & pFF, u_int32_t steps, double econv);
    void OBForceField_conjugate_gradients_initialize(const std::unique_ptr<OBForceField> & pFF, u_int32_t steps, double econv);
    bool OBForceField_conjugate_gradients_take_n_steps(const std::unique_ptr<OBForceField> & pFF, u_int32_t n);

    void OBForceField_steepest_descent(const std::unique_ptr<OBForceField> & pFF, u_int32_t steps, double econv);
    void OBForceField_steepest_descent_initialize(const std::unique_ptr<OBForceField> & pFF, u_int32_t steps, double econv);
    bool OBForceField_steepest_descent_take_n_steps(const std::unique_ptr<OBForceField> & pFF, u_int32_t n);
    double OBForceField_energy(const std::unique_ptr<OBForceField> & pFF);
    bool OBForceField_is_setup_needed(const std::unique_ptr<OBForceField> & pFF, const std::unique_ptr<OBMol> & pMol);

    // OBMol
    std::unique_ptr<OBMol> OBMol_new();
    std::unique_ptr<OBMol> OBMol_from_smiles(const std::string &smiles);
    unsigned int OBMol_num_atoms(const std::unique_ptr<OBMol> & pMol);
    unsigned int OBMol_num_bonds(const std::unique_ptr<OBMol> & pMol);
    unsigned int OBMol_num_hvy_atoms(const std::unique_ptr<OBMol> & pMol);
    double OBMol_get_mol_wt(const std::unique_ptr<OBMol> & pMol);

    // OBFingerprint
    typedef std::vector<unsigned int> FPData;
    std::unique_ptr<FPData> OBFingerprint_get_fingerprint(const std::string &fp_name, const std::unique_ptr<OBMol> & pMol, u_int32_t nbits);
    // std::unique_ptr<FPData> OBFingerprint_get_fingerprint_in_batch(const std::string &fp_thread_name, const rust::Vec<rust::String> & smiles_vec, u_int32_t nbits);
    // deprecated: slow performance, root cause to be identified

    // OBSmartsPattern
    std::unique_ptr<OBSmartsPattern> OBSmartsPattern_from_smarts(const std::string &smarts);
    unsigned int OBSmartsPattern_num_atoms(const std::unique_ptr<OBSmartsPattern> & pSP);
    unsigned int OBSmartsPattern_num_bonds(const std::unique_ptr<OBSmartsPattern> & pSP);
    unsigned int OBSmartsPattern_num_matches(const std::unique_ptr<OBSmartsPattern> & pSP);
    std::unique_ptr<std::vector<int>> OBSmartsPattern_match(const std::unique_ptr<OBSmartsPattern> & pSP, const std::unique_ptr<OBMol> &pMol);
}