Crate inchi_sys

Expand description

Low-level, unsafe FFI bindings to the vendored IUPAC InChI 1.07 reference C library.

This crate is the unsafe foundation underneath the safe inchi crate. It exposes the raw C structs and extern "C" entry points (GetINCHI, GetINCHIKeyFromINCHI, MakeINCHIFromMolfileText, GetStructFromINCHI, the matching Free* deallocators, …) exactly as declared in the upstream inchi_api.h. The native C source is vendored and statically linked, so no system InChI installation is required.

Almost all users should depend on the high-level inchi crate instead. Everything here is unsafe and mirrors C ownership rules: any out parameter populated by a Get*/Make* call must be released with the corresponding Free* call to avoid leaking memory allocated by the C side.

§Bindings

By default the version-controlled, pre-generated bindings (produced by bindgen) are used, so no libclang is needed to build. Enable the regenerate-bindings feature to regenerate them from the vendored headers at build time.

§Safety & threading

The InChI C library keeps some static internal state and is not guaranteed to be thread-safe across concurrent calls. Callers of this crate are responsible for synchronization; the inchi crate provides it.

Structs§

Constants§

ATOM_EL_LEN
INCHIKEY_INVALID_LAYOUT
INCHIKEY_INVALID_LENGTH
INCHIKEY_INVALID_VERSION
INCHIKEY_VALID_NON_STANDARD
INCHIKEY_VALID_STANDARD
INCHI_BOND_STEREO_DOUBLE_EITHER
INCHI_BOND_STEREO_NONE
INCHI_BOND_STEREO_SINGLE_1DOWN
INCHI_BOND_STEREO_SINGLE_1EITHER
INCHI_BOND_STEREO_SINGLE_1UP
INCHI_BOND_STEREO_SINGLE_2DOWN
INCHI_BOND_STEREO_SINGLE_2EITHER
INCHI_BOND_STEREO_SINGLE_2UP
INCHI_BOND_TYPE_ALTERN
INCHI_BOND_TYPE_DOUBLE
INCHI_BOND_TYPE_NONE
INCHI_BOND_TYPE_SINGLE
INCHI_BOND_TYPE_TRIPLE
INCHI_FAIL_I2I
INCHI_INVALID_LAYOUT
INCHI_INVALID_PREFIX
INCHI_INVALID_VERSION
INCHI_NUM
INCHI_PARITY_EVEN
INCHI_PARITY_NONE
INCHI_PARITY_ODD
INCHI_PARITY_UNDEFINED
INCHI_PARITY_UNKNOWN
INCHI_RADICAL_DOUBLET
INCHI_RADICAL_NONE
INCHI_RADICAL_SINGLET
INCHI_RADICAL_TRIPLET
INCHI_STRING_PREFIX
INCHI_StereoType_Allene
INCHI_StereoType_DoubleBond
INCHI_StereoType_None
INCHI_StereoType_Tetrahedral
INCHI_VALID_BETA
INCHI_VALID_NON_STANDARD
INCHI_VALID_STANDARD
ISOTOPIC_SHIFT_FLAG
ISOTOPIC_SHIFT_MAX
IXA_ATOM_RADICAL_DOUBLET
IXA_ATOM_RADICAL_NONE
IXA_ATOM_RADICAL_SINGLET
IXA_ATOM_RADICAL_TRIPLET
IXA_BOND_TYPE_AROMATIC
IXA_BOND_TYPE_DOUBLE
IXA_BOND_TYPE_SINGLE
IXA_BOND_TYPE_TRIPLE
IXA_BOND_WEDGE_DOWN
IXA_BOND_WEDGE_EITHER
IXA_BOND_WEDGE_NONE
IXA_BOND_WEDGE_UP
IXA_DBLBOND_CONFIG_EITHER
IXA_DBLBOND_CONFIG_PERCEIVE
IXA_FALSE
IXA_INCHIBUILDER_OPTION_15T
IXA_INCHIBUILDER_OPTION_AuxNone
IXA_INCHIBUILDER_OPTION_DoNotAddH
IXA_INCHIBUILDER_OPTION_FilterSS
IXA_INCHIBUILDER_OPTION_FixedH
IXA_INCHIBUILDER_OPTION_FoldCRU
IXA_INCHIBUILDER_OPTION_InvFilterSS
IXA_INCHIBUILDER_OPTION_KET
IXA_INCHIBUILDER_OPTION_LargeMolecules
IXA_INCHIBUILDER_OPTION_LooseTSACheck
IXA_INCHIBUILDER_OPTION_NPZZ
IXA_INCHIBUILDER_OPTION_NewPsOff
IXA_INCHIBUILDER_OPTION_NoEdits
IXA_INCHIBUILDER_OPTION_NoFrameShift
IXA_INCHIBUILDER_OPTION_NoWarnings
IXA_INCHIBUILDER_OPTION_OutErrInChI
IXA_INCHIBUILDER_OPTION_Polymers
IXA_INCHIBUILDER_OPTION_Polymers105
IXA_INCHIBUILDER_OPTION_Polymers105Plus
IXA_INCHIBUILDER_OPTION_RecMet
IXA_INCHIBUILDER_OPTION_SATZZ
IXA_INCHIBUILDER_OPTION_SLUUD
IXA_INCHIBUILDER_OPTION_SUU
IXA_INCHIBUILDER_OPTION_SaveOpt
IXA_INCHIBUILDER_OPTION_WarnOnEmptyStructure
IXA_INCHIBUILDER_STEREOOPTION_SAbs
IXA_INCHIBUILDER_STEREOOPTION_SNon
IXA_INCHIBUILDER_STEREOOPTION_SRac
IXA_INCHIBUILDER_STEREOOPTION_SRel
IXA_INCHIBUILDER_STEREOOPTION_SUCF
IXA_STATUS_ERROR
IXA_STATUS_SUCCESS
IXA_STATUS_WARNING
IXA_STEREO_PARITY_EVEN
IXA_STEREO_PARITY_NONE
IXA_STEREO_PARITY_ODD
IXA_STEREO_PARITY_UNKNOWN
IXA_STEREO_TOPOLOGY_ANTIRECTANGLE
IXA_STEREO_TOPOLOGY_INVALID
IXA_STEREO_TOPOLOGY_RECTANGLE
IXA_STEREO_TOPOLOGY_TETRAHEDRON
IXA_TRUE
MAXVAL
NO_ATOM
NUM_H_ISOTOPES
inchi_Ret_BREAK
inchi_Ret_BUSY
inchi_Ret_EOF
inchi_Ret_ERROR
inchi_Ret_FATAL
inchi_Ret_OKAY
inchi_Ret_SKIP
inchi_Ret_UNKNOWN
inchi_Ret_WARNING
mol2inchi_Ret_EOF
mol2inchi_Ret_ERROR
mol2inchi_Ret_ERROR_comp
mol2inchi_Ret_ERROR_get
mol2inchi_Ret_OKAY
mol2inchi_Ret_WARNING

Functions§

CheckINCHI^⚠
CheckINCHIKey^⚠
FreeINCHI^⚠
FreeStdINCHI^⚠
FreeStructFromINCHI^⚠
FreeStructFromINCHIEx^⚠
FreeStructFromStdINCHI^⚠
Free_inchi_Input^⚠
Free_std_inchi_Input^⚠
GetINCHI^⚠
GetINCHIEx^⚠
GetINCHIKeyFromINCHI^⚠
GetINCHIfromINCHI^⚠
GetStdINCHI^⚠
GetStdINCHIKeyFromStdINCHI^⚠
GetStringLength^⚠
GetStructFromINCHI^⚠
GetStructFromINCHIEx^⚠
GetStructFromStdINCHI^⚠
Get_inchi_Input_FromAuxInfo^⚠
Get_std_inchi_Input_FromAuxInfo^⚠
IXA_INCHIBUILDER_CheckOption^⚠
IXA_INCHIBUILDER_CheckOption_Stereo^⚠
IXA_INCHIBUILDER_Create^⚠
IXA_INCHIBUILDER_Destroy^⚠
IXA_INCHIBUILDER_GetAuxInfo^⚠
IXA_INCHIBUILDER_GetInChI^⚠
IXA_INCHIBUILDER_GetInChIEx^⚠
IXA_INCHIBUILDER_GetInChIVersion^⚠
IXA_INCHIBUILDER_GetLog^⚠
IXA_INCHIBUILDER_GetOption_Timeout_MilliSeconds^⚠
IXA_INCHIBUILDER_SetMolecule^⚠
IXA_INCHIBUILDER_SetOption^⚠
IXA_INCHIBUILDER_SetOption_Stereo^⚠
IXA_INCHIBUILDER_SetOption_Timeout^⚠
IXA_INCHIBUILDER_SetOption_Timeout_MilliSeconds^⚠
IXA_INCHIKEYBUILDER_Create^⚠
IXA_INCHIKEYBUILDER_Destroy^⚠
IXA_INCHIKEYBUILDER_GetInChIKey^⚠
IXA_INCHIKEYBUILDER_SetInChI^⚠
IXA_MOL_Clear^⚠
IXA_MOL_Create^⚠
IXA_MOL_Destroy^⚠
IXA_MOL_GetAtomAtomicNumber^⚠
IXA_MOL_GetAtomBond^⚠
IXA_MOL_GetAtomCharge^⚠
IXA_MOL_GetAtomElement^⚠
IXA_MOL_GetAtomHydrogens^⚠
IXA_MOL_GetAtomId^⚠
IXA_MOL_GetAtomIndex^⚠
IXA_MOL_GetAtomMass^⚠
IXA_MOL_GetAtomNumBonds^⚠
IXA_MOL_GetAtomRadical^⚠
IXA_MOL_GetAtomX^⚠
IXA_MOL_GetAtomY^⚠
IXA_MOL_GetAtomZ^⚠
IXA_MOL_GetBondAtom1^⚠
IXA_MOL_GetBondAtom2^⚠
IXA_MOL_GetBondId^⚠
IXA_MOL_GetBondIndex^⚠
IXA_MOL_GetBondOtherAtom^⚠
IXA_MOL_GetBondType^⚠
IXA_MOL_GetBondWedge^⚠
IXA_MOL_GetChiral^⚠
IXA_MOL_GetCommonBond^⚠
IXA_MOL_GetDblBondConfig^⚠
IXA_MOL_GetNumAtoms^⚠
IXA_MOL_GetNumBonds^⚠
IXA_MOL_GetNumStereos^⚠
IXA_MOL_GetStereoCentralAtom^⚠
IXA_MOL_GetStereoCentralBond^⚠
IXA_MOL_GetStereoId^⚠
IXA_MOL_GetStereoIndex^⚠
IXA_MOL_GetStereoNumVertices^⚠
IXA_MOL_GetStereoParity^⚠
IXA_MOL_GetStereoTopology^⚠
IXA_MOL_GetStereoVertex^⚠
IXA_MOL_ReadInChI^⚠
IXA_MOL_ReadMolfile^⚠
IXA_MOL_SetChiral^⚠
IXA_STATUS_Clear^⚠
IXA_STATUS_Create^⚠
IXA_STATUS_Destroy^⚠
IXA_STATUS_GetCount^⚠
IXA_STATUS_GetMessage^⚠
IXA_STATUS_GetSeverity^⚠
IXA_STATUS_HasError^⚠
IXA_STATUS_HasWarning^⚠
MakeINCHIFromMolfileText^⚠

Crate inchi_sys

Crate inchi_sys Copy item path

§Bindings

§Safety & threading

Structs§

Constants§

Functions§

Type Aliases§

Crate inchi_sys