rdkit-sys 0.4.12

RDKit CFFI library builder and bindings
Documentation 
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#pragma once

#include "rust/cxx.h"
#include <DataStructs/ExplicitBitVect.h>
#include <GraphMol/FileParsers/FileWriters.h>
#include <GraphMol/Fingerprints/Fingerprints.h>
#include <GraphMol/GraphMol.h>
#include <GraphMol/MolStandardize/Tautomer.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>

namespace RDKit {
std::shared_ptr<ROMol> copy_mol(const std::shared_ptr<ROMol> &mol);
std::shared_ptr<ROMol> smiles_to_mol(const std::string &smiles);
rust::String mol_to_smiles(const std::shared_ptr<ROMol> &mol);
rust::String mol_to_molblock(const std::shared_ptr<ROMol> &mol);

std::shared_ptr<ROMol> smiles_to_mol_with_params(const std::string &smiles,
                                                 const std::shared_ptr<SmilesParserParams> &params);
std::shared_ptr<SmilesParserParams> new_smiles_parser_params();
void smiles_parser_params_set_sanitize(const std::shared_ptr<SmilesParserParams> &params, bool sanitize);
bool smiles_parser_params_get_sanitize(const std::shared_ptr<SmilesParserParams> &params);

using MolSanitizeExceptionUniquePtr = std::unique_ptr<MolSanitizeException>;
std::unique_ptr<std::vector<MolSanitizeExceptionUniquePtr>>
detect_chemistry_problems(const std::shared_ptr<ROMol> &mol);
rust::String mol_sanitize_exception_type(const MolSanitizeExceptionUniquePtr &mol_except);
unsigned int atom_sanitize_exception_get_atom_idx(const MolSanitizeExceptionUniquePtr &mol_except);

unsigned int get_num_atoms(const std::shared_ptr<ROMol> &mol, bool only_explicit);
Atom &get_atom_with_idx(std::shared_ptr<ROMol> &mol, unsigned int idx);
rust::String get_symbol(const Atom &atom);
bool get_is_aromatic(const Atom &atom);
int get_atomic_num(const Atom &atom);
int get_formal_charge(const Atom &atom);
unsigned int get_total_num_hs(const Atom &atom);
unsigned int get_total_valence(const Atom &atom);
void set_formal_charge(Atom &atom, int what);
void set_num_explicit_hs(Atom &atom, int what);
void atom_update_property_cache(Atom &atom, bool strict);

using HybridizationType = Atom::HybridizationType;
void atom_set_hybridization(Atom &atom, HybridizationType what);
HybridizationType atom_get_hybridization(const Atom &atom);

void ro_mol_update_property_cache(std::shared_ptr<ROMol> &mol, bool strict);

void set_int_prop(Atom &atom, const std::string &key, int val);
int get_int_prop(const Atom &atom, const std::string &key);
void set_float_prop(Atom &atom, const std::string &key, double val);
double get_float_prop(const Atom &atom, const std::string &key);
void set_bool_prop(Atom &atom, const std::string &key, bool val);
bool get_bool_prop(const Atom &atom, const std::string &key);
void set_prop(Atom &atom, const std::string &key, const std::string &val);
rust::String get_prop(const Atom &atom, const std::string &key);

unsigned int get_num_radical_electrons(const Atom &atom);
unsigned int get_degree(const Atom &atom);
} // namespace RDKit