rdkit-sys 0.4.12

RDKit CFFI library builder and bindings
Documentation 
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#include "rust/cxx.h"
#include <GraphMol/GraphMol.h>
#include <GraphMol/MolOps.h>

namespace RDKit {
using RemoveHsParameters = RDKit::MolOps::RemoveHsParameters;
std::shared_ptr<RemoveHsParameters> new_remove_hs_parameters() {
	return std::shared_ptr<RemoveHsParameters>(new RemoveHsParameters);
}

bool get_remove_degree_zero(const std::shared_ptr<RemoveHsParameters> &params) { return params->removeDegreeZero; }
void set_remove_degree_zero(std::shared_ptr<RemoveHsParameters> &params, bool what) { params->removeDegreeZero = what; }

bool get_remove_higher_degrees(const std::shared_ptr<RemoveHsParameters> &params) {
	return params->removeHigherDegrees;
}
void set_remove_higher_degrees(std::shared_ptr<RemoveHsParameters> &params, bool what) {
	params->removeHigherDegrees = what;
}

bool get_remove_only_h_neighbors(const std::shared_ptr<RemoveHsParameters> &params) {
	return params->removeOnlyHNeighbors;
}
void set_remove_only_h_neighbors(std::shared_ptr<RemoveHsParameters> &params, bool what) {
	params->removeOnlyHNeighbors = what;
}

bool get_remove_isotopes(const std::shared_ptr<RemoveHsParameters> &params) { return params->removeIsotopes; }
void set_remove_isotopes(std::shared_ptr<RemoveHsParameters> &params, bool what) { params->removeIsotopes = what; }

bool get_remove_and_track_isotopes(const std::shared_ptr<RemoveHsParameters> &params) {
	return params->removeAndTrackIsotopes;
}
void set_remove_and_track_isotopes(std::shared_ptr<RemoveHsParameters> &params, bool what) {
	params->removeAndTrackIsotopes = what;
}

bool get_remove_dummy_neighbors(const std::shared_ptr<RemoveHsParameters> &params) {
	return params->removeDummyNeighbors;
}
void set_remove_dummy_neighbors(std::shared_ptr<RemoveHsParameters> &params, bool what) {
	params->removeDummyNeighbors = what;
}

bool get_remove_defining_bond_stereo(const std::shared_ptr<RemoveHsParameters> &params) {
	return params->removeDefiningBondStereo;
}
void set_remove_defining_bond_stereo(std::shared_ptr<RemoveHsParameters> &params, bool what) {
	params->removeDefiningBondStereo = what;
}

bool get_remove_with_wedged_bond(const std::shared_ptr<RemoveHsParameters> &params) {
	return params->removeWithWedgedBond;
}
void set_remove_with_wedged_bond(std::shared_ptr<RemoveHsParameters> &params, bool what) {
	params->removeWithWedgedBond = what;
}

bool get_remove_with_query(const std::shared_ptr<RemoveHsParameters> &params) { return params->removeWithQuery; }
void set_remove_with_query(std::shared_ptr<RemoveHsParameters> &params, bool what) { params->removeWithQuery = what; }

bool get_remove_mapped(const std::shared_ptr<RemoveHsParameters> &params) { return params->removeMapped; }
void set_remove_mapped(std::shared_ptr<RemoveHsParameters> &params, bool what) { params->removeMapped = what; }

bool get_remove_in_s_groups(const std::shared_ptr<RemoveHsParameters> &params) { return params->removeInSGroups; }
void set_remove_in_s_groups(std::shared_ptr<RemoveHsParameters> &params, bool what) { params->removeInSGroups = what; }

bool get_show_warnings(const std::shared_ptr<RemoveHsParameters> &params) { return params->showWarnings; }
void set_show_warnings(std::shared_ptr<RemoveHsParameters> &params, bool what) { params->showWarnings = what; }

bool get_remove_nonimplicit(const std::shared_ptr<RemoveHsParameters> &params) { return params->removeNonimplicit; }
void set_remove_nonimplicit(std::shared_ptr<RemoveHsParameters> &params, bool what) {
	params->removeNonimplicit = what;
}

bool get_update_explicit_count(const std::shared_ptr<RemoveHsParameters> &params) {
	return params->updateExplicitCount;
}
void set_update_explicit_count(std::shared_ptr<RemoveHsParameters> &params, bool what) {
	params->updateExplicitCount = what;
}

bool get_remove_hydrides(const std::shared_ptr<RemoveHsParameters> &params) { return params->removeHydrides; }
void set_remove_hydrides(std::shared_ptr<RemoveHsParameters> &params, bool what) { params->removeHydrides = what; }

bool get_remove_nontetrahedral_neighbors(const std::shared_ptr<RemoveHsParameters> &params) {
	return params->removeNontetrahedralNeighbors;
}
void set_remove_nontetrahedral_neighbors(std::shared_ptr<RemoveHsParameters> &params, bool what) {
	params->removeNontetrahedralNeighbors = what;
}

std::shared_ptr<ROMol> remove_hs_parameters(const std::shared_ptr<ROMol> &mol,
                                            const std::shared_ptr<RemoveHsParameters> &params, bool sanitize) {
	ROMol *new_mol = MolOps::removeHs(*mol, *params, sanitize);
	return std::shared_ptr<ROMol>(new_mol);
}

// TODO: do we care about the onlyOnAtoms when adding Hs?
std::shared_ptr<ROMol> add_hs(const std::shared_ptr<ROMol> &mol, bool explicit_only, bool add_coords,
                              bool add_residue_info) {
	ROMol *new_mol = MolOps::addHs(*mol, explicit_only, add_coords, nullptr, add_residue_info);
	return std::shared_ptr<ROMol>(new_mol);
}

void romol_set_hybridization(std::shared_ptr<ROMol> &mol) { MolOps::setHybridization(*mol); }

void clean_up(std::shared_ptr<RWMol> &rw_mol) { MolOps::cleanUp(*rw_mol); }
} // namespace RDKit