Crate libinchi_sys

Crate libinchi_sys 

Source
Expand description

§libinchi-sys

Rust bindings to libinchi.

This crate is not endorsed or supported by the original authors of libinchi or the InChITRUST. Users should conform to original licenses of libinchi.

§Versioning

crate versionlibinchi version
0.1.01.06

Re-exports§

pub use self::tagINCHIRadical as inchi_Radical;
pub use self::tagINCHIBondType as inchi_BondType;
pub use self::tagINCHIBondStereo2D as inchi_BondStereo2D;
pub use self::tagINCHIStereoType0D as inchi_StereoType0D;
pub use self::tagINCHIStereoParity0D as inchi_StereoParity0D;
pub use self::tagRetValGetINCHI as RetValGetINCHI;
pub use self::tagRetValMOL2INCHI as RetValMol2INCHI;
pub use self::tagRetValCheckINCHI as RetValCheckINCHI;
pub use self::tagRetValGetINCHIKey as RetValCheckINCHIKeyv;

Structs§

IXA_ATOMID_STRUCT
IXA_BONDID_STRUCT
IXA_INCHIBUILDER_HANDLE_STRUCT
IXA_INCHIKEYBUILDER_HANDLE_STRUCT
IXA_MOL_HANDLE_STRUCT
IXA_POLYMERUNITID_STRUCT
IXA_STATUS_HANDLE_STRUCT
IXA_STEREOID_STRUCT
inchi_InputEx
inchi_Input_Polymer
inchi_Input_PolymerUnit
inchi_Input_V3000
tagINCHIGEN_DATA
tagINCHIStereo0D
0D - S T E R E O (if no coordinates given)
tagINCHI_Input
I N C h I D L L I n p u t
tagINCHI_InputINCHI
tagINCHI_Output
I N C h I D L L O u t p u t
tagINCHI_OutputStruct
tagINCHI_OutputStructEx
tagInchiAtom
A T O M S a n d C O N N E C T I V I T Y
tagInchiInpData
tagNormAtom
tagNormAtomData

Constants§

ATOM_EL_LEN
FIND_RING_SYSTEMS
FIND_RINS_SYSTEMS_DISTANCES
FIX_DOCANON_RETCODE_RESET_BUG
INCHIKEY_EMPTY_INPUT
INCHIKEY_INVALID_INCHI
INCHIKEY_INVALID_INCHI_PREFIX
INCHIKEY_INVALID_STD_INCHI
INCHIKEY_NOT_ENOUGH_MEMORY
INCHIKEY_OK
INCHIKEY_UNKNOWN_ERROR
INCHI_NUM
INCHI_STRING_PREFIX
ISOTOPIC_SHIFT_FLAG
ISOTOPIC_SHIFT_MAX
IXA_ATOM_NATURAL_MASS
IXA_ATOM_RADICAL_IXA_ATOM_RADICAL_DOUBLET
IXA_ATOM_RADICAL_IXA_ATOM_RADICAL_NONE
IXA_ATOM_RADICAL_IXA_ATOM_RADICAL_SINGLET
IXA_ATOM_RADICAL_IXA_ATOM_RADICAL_TRIPLET
IXA_BOND_TYPE_IXA_BOND_TYPE_AROMATIC
IXA_BOND_TYPE_IXA_BOND_TYPE_DOUBLE
IXA_BOND_TYPE_IXA_BOND_TYPE_SINGLE
IXA_BOND_TYPE_IXA_BOND_TYPE_TRIPLE
IXA_BOND_WEDGE_IXA_BOND_WEDGE_DOWN
IXA_BOND_WEDGE_IXA_BOND_WEDGE_EITHER
IXA_BOND_WEDGE_IXA_BOND_WEDGE_NONE
IXA_BOND_WEDGE_IXA_BOND_WEDGE_UP
IXA_BOOL_IXA_FALSE
IXA_BOOL_IXA_TRUE
IXA_DBLBOND_CONFIG_IXA_DBLBOND_CONFIG_EITHER
IXA_DBLBOND_CONFIG_IXA_DBLBOND_CONFIG_PERCEIVE
IXA_EXT_MOLDATA_INVALID
IXA_EXT_POLYMER_INVALID
IXA_EXT_V3000_INVALID
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_15T
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_AuxNone
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_DoNotAddH
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_FilterSS
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_FixedH
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_FoldCRU
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_InvFilterSS
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_KET
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_LargeMolecules
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_LooseTSACheck
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_NPZZ
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_NewPsOff
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_NoEdits
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_NoFrameShift
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_NoWarnings
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_OutErrInChI
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_Polymers
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_Polymers105
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_Polymers105Plus
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_RecMet
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_SATZZ
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_SLUUD
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_SUU
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_SaveOpt
IXA_INCHIBUILDER_OPTION_IXA_INCHIBUILDER_OPTION_WarnOnEmptyStructure
IXA_INCHIBUILDER_STEREOOPTION_IXA_INCHIBUILDER_STEREOOPTION_SAbs
IXA_INCHIBUILDER_STEREOOPTION_IXA_INCHIBUILDER_STEREOOPTION_SNon
IXA_INCHIBUILDER_STEREOOPTION_IXA_INCHIBUILDER_STEREOOPTION_SRac
IXA_INCHIBUILDER_STEREOOPTION_IXA_INCHIBUILDER_STEREOOPTION_SRel
IXA_INCHIBUILDER_STEREOOPTION_IXA_INCHIBUILDER_STEREOOPTION_SUCF
IXA_STATUS_IXA_STATUS_ERROR
IXA_STATUS_IXA_STATUS_SUCCESS
IXA_STATUS_IXA_STATUS_WARNING
IXA_STEREO_PARITY_IXA_STEREO_PARITY_EVEN
IXA_STEREO_PARITY_IXA_STEREO_PARITY_NONE
IXA_STEREO_PARITY_IXA_STEREO_PARITY_ODD
IXA_STEREO_PARITY_IXA_STEREO_PARITY_UNKNOWN
IXA_STEREO_TOPOLOGY_IXA_STEREO_TOPOLOGY_ANTIRECTANGLE
IXA_STEREO_TOPOLOGY_IXA_STEREO_TOPOLOGY_INVALID
IXA_STEREO_TOPOLOGY_IXA_STEREO_TOPOLOGY_RECTANGLE
IXA_STEREO_TOPOLOGY_IXA_STEREO_TOPOLOGY_TETRAHEDRON
IXA_USES_SMART_ALLOCS
LEN_INCHI_STRING_PREFIX
MAXVAL
MAX_NUM_STEREO_ATOM_NEIGH
MAX_NUM_STEREO_BONDS
NO_ATOM
NUM_H_ISOTOPES
STR_ERR_LEN
tagINCHIBondStereo2D_INCHI_BOND_STEREO_DOUBLE_EITHER
tagINCHIBondStereo2D_INCHI_BOND_STEREO_NONE
tagINCHIBondStereo2D_INCHI_BOND_STEREO_SINGLE_1DOWN
tagINCHIBondStereo2D_INCHI_BOND_STEREO_SINGLE_1EITHER
tagINCHIBondStereo2D_INCHI_BOND_STEREO_SINGLE_1UP
tagINCHIBondStereo2D_INCHI_BOND_STEREO_SINGLE_2DOWN
tagINCHIBondStereo2D_INCHI_BOND_STEREO_SINGLE_2EITHER
tagINCHIBondStereo2D_INCHI_BOND_STEREO_SINGLE_2UP
tagINCHIBondType_INCHI_BOND_TYPE_ALTERN
tagINCHIBondType_INCHI_BOND_TYPE_DOUBLE
tagINCHIBondType_INCHI_BOND_TYPE_NONE
tagINCHIBondType_INCHI_BOND_TYPE_SINGLE
tagINCHIBondType_INCHI_BOND_TYPE_TRIPLE
tagINCHIRadical_INCHI_RADICAL_DOUBLET
tagINCHIRadical_INCHI_RADICAL_NONE
tagINCHIRadical_INCHI_RADICAL_SINGLET
tagINCHIRadical_INCHI_RADICAL_TRIPLET
tagINCHIStereoParity0D_INCHI_PARITY_EVEN
tagINCHIStereoParity0D_INCHI_PARITY_NONE
tagINCHIStereoParity0D_INCHI_PARITY_ODD
tagINCHIStereoParity0D_INCHI_PARITY_UNDEFINED
tagINCHIStereoParity0D_INCHI_PARITY_UNKNOWN
tagINCHIStereoType0D_INCHI_StereoType_Allene
tagINCHIStereoType0D_INCHI_StereoType_DoubleBond
tagINCHIStereoType0D_INCHI_StereoType_None
tagINCHIStereoType0D_INCHI_StereoType_Tetrahedral
tagRetValCheckINCHI_INCHI_FAIL_I2I
tagRetValCheckINCHI_INCHI_INVALID_LAYOUT
tagRetValCheckINCHI_INCHI_INVALID_PREFIX
tagRetValCheckINCHI_INCHI_INVALID_VERSION
tagRetValCheckINCHI_INCHI_VALID_BETA
tagRetValCheckINCHI_INCHI_VALID_NON_STANDARD
tagRetValCheckINCHI_INCHI_VALID_STANDARD
tagRetValGetINCHIKey_INCHIKEY_INVALID_LAYOUT
tagRetValGetINCHIKey_INCHIKEY_INVALID_LENGTH
tagRetValGetINCHIKey_INCHIKEY_INVALID_VERSION
tagRetValGetINCHIKey_INCHIKEY_VALID_NON_STANDARD
tagRetValGetINCHIKey_INCHIKEY_VALID_STANDARD
tagRetValGetINCHI_inchi_Ret_BREAK
tagRetValGetINCHI_inchi_Ret_BUSY
tagRetValGetINCHI_inchi_Ret_EOF
tagRetValGetINCHI_inchi_Ret_ERROR
tagRetValGetINCHI_inchi_Ret_FATAL
tagRetValGetINCHI_inchi_Ret_OKAY
tagRetValGetINCHI_inchi_Ret_SKIP
tagRetValGetINCHI_inchi_Ret_UNKNOWN
tagRetValGetINCHI_inchi_Ret_WARNING
tagRetValMOL2INCHI_mol2inchi_Ret_EOF
tagRetValMOL2INCHI_mol2inchi_Ret_ERROR
tagRetValMOL2INCHI_mol2inchi_Ret_ERROR_comp
tagRetValMOL2INCHI_mol2inchi_Ret_ERROR_get
tagRetValMOL2INCHI_mol2inchi_Ret_OKAY
tagRetValMOL2INCHI_mol2inchi_Ret_WARNING

Functions§

CheckINCHI⚠
CheckINCHIKey⚠
FreeINCHI⚠
FreeInChIExtInput⚠
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⚠
INCHIGEN_Create⚠
INCHIGEN_Destroy⚠
INCHIGEN_DoCanonicalization⚠
INCHIGEN_DoNormalization⚠
INCHIGEN_DoSerialization⚠
INCHIGEN_Reset⚠
INCHIGEN_Setup⚠
IXA_INCHIBUILDER_CheckOption⚠
IXA_INCHIBUILDER_CheckOption_Stereo⚠
IXA_INCHIBUILDER_Create⚠
IXA_INCHIBUILDER_Destroy⚠
IXA_INCHIBUILDER_GetAuxInfo⚠
IXA_INCHIBUILDER_GetInChI⚠
IXA_INCHIBUILDER_GetInChIEx⚠
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_CreateAtom⚠
IXA_MOL_CreateBond⚠
IXA_MOL_CreatePolymerUnit⚠
IXA_MOL_CreateStereoAntiRectangle⚠
IXA_MOL_CreateStereoRectangle⚠
IXA_MOL_CreateStereoTetrahedron⚠
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_GetPolymerUnitId⚠
IXA_MOL_GetPolymerUnitIndex⚠
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_ReserveSpace⚠
IXA_MOL_SetAtomAtomicNumber⚠
IXA_MOL_SetAtomCharge⚠
IXA_MOL_SetAtomElement⚠
IXA_MOL_SetAtomHydrogens⚠
IXA_MOL_SetAtomMass⚠
IXA_MOL_SetAtomRadical⚠
IXA_MOL_SetAtomX⚠
IXA_MOL_SetAtomY⚠
IXA_MOL_SetAtomZ⚠
IXA_MOL_SetBondType⚠
IXA_MOL_SetBondWedge⚠
IXA_MOL_SetChiral⚠
IXA_MOL_SetDblBondConfig⚠
IXA_MOL_SetPolymerUnit⚠
IXA_MOL_SetStereoParity⚠
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⚠
STDINCHIGEN_Create⚠
STDINCHIGEN_Destroy⚠
STDINCHIGEN_DoCanonicalization⚠
STDINCHIGEN_DoNormalization⚠
STDINCHIGEN_DoSerialization⚠
STDINCHIGEN_Reset⚠
STDINCHIGEN_Setup⚠

Type Aliases§

AT_NUM
AT_NUMBR
INCHIGEN_DATA
INCHIGEN_HANDLE
INCHI_MODES
IXA_ATOMID
IXA_ATOM_RADICAL
IXA_BONDID
IXA_BOND_TYPE
IXA_BOND_WEDGE
IXA_BOOL
IXA_DBLBOND_CONFIG
IXA_INCHIBUILDER_HANDLE
IXA_INCHIBUILDER_OPTION
IXA_INCHIBUILDER_STEREOOPTION
IXA_INCHIKEYBUILDER_HANDLE
IXA_MOL_HANDLE
IXA_POLYMERUNITID
IXA_STATUS
IXA_STATUS_HANDLE
IXA_STEREOID
IXA_STEREO_PARITY
IXA_STEREO_TOPOLOGY
InchiInpData
NORM_ATOM
NORM_ATOMS
NUM_HS
S_CHAR
S_SHORT
U_CHAR
U_SHORT
inchi_Atom
A T O M S a n d C O N N E C T I V I T Y
inchi_Input
I N C h I D L L I n p u t
inchi_InputINCHI
inchi_Output
I N C h I D L L O u t p u t
inchi_OutputStruct
inchi_OutputStructEx
inchi_Output_Polymer
inchi_Output_PolymerUnit
inchi_Output_V3000
inchi_Stereo0D
0D - S T E R E O (if no coordinates given)
tagINCHIBondStereo2D
tagINCHIBondType
tagINCHIRadical
tagINCHIStereoParity0D
tagINCHIStereoType0D
tagRetValCheckINCHI
tagRetValGetINCHI
tagRetValGetINCHIKey
tagRetValMOL2INCHI