Port InCHI functions #8
Description
API Porting Status
We are slowly working towards exposing all the InCHI functions. PRs welcome.
A. Generation of InChI from structure
- GetINCHI |
int INCHI_DECL GetINCHI(inchi_Input *inp, inchi_Output *out) - GetINCHIEx
- FreeINCHI
- Free_inchi_Input
- Get_inchi_Input_FromAuxInfo
- GetStdINCHI
- FreeStdINCHI
- Free_std_inchi_Input
- Get_std_inchi_Input_FromAuxInfo
B. Generation of InChI from structure, step-by-step way
- INCHIGEN_Create
- INCHIGEN_Setup
- INCHIGEN_DoNormalization
- INCHIGEN_DoCanonicalization
- INCHIGEN_DoSerialization
- INCHIGEN_Reset
- INCHIGEN_Destroy
- STDINCHIGEN_Create
- STDINCHIGEN_Setup
- STDINCHIGEN_DoNormalization
- STDINCHIGEN_DoCanonicalization
- STDINCHIGEN_DoSerialization
- STDINCHIGEN_Reset
- STDINCHIGEN_Destroy
C. Generation of InChI directly from Molfile
- MakeINCHIFromMolfileText
D. Restoring structure from InChI or AuxInfo
- GetStructFromINCHI
- GetStructFromINCHIEx
- FreeStructFromINCHI
- GetStructFromStdINCHI
- FreeStructFromStdINCHI
E. InChIKey
- GetINCHIKeyFromINCHI
- CheckINCHIKey
- GetStdINCHIKeyFromStdINCHI
F. Test and utlity procedures
- GetINCHIfromINCHI
- CheckINCHI
- GetStringLength
G. Status Objects
- IXA_STATUS_Create
- IXA_STATUS_Clear
- IXA_STATUS_Destroy
- IXA_STATUS_HasError
- IXA_STATUS_HasWarning
- IXA_STATUS_GetCount
- IXA_STATUS_GetSeverity
- IXA_STATUS_GetMessage
H. Molecule Objects
- IXA_MOL_Create
- IXA_MOL_Clear
- IXA_MOL_Destroy
- IXA_MOL_ReadMolfile
- IXA_MOL_ReadInChI
- IXA_MOL_SetChiral
- IXA_MOL_GetChiral
- IXA_MOL_CreateAtom
- IXA_MOL_SetAtomElement
- IXA_MOL_SetAtomAtomicNumber
- IXA_MOL_SetAtomMass
- IXA_MOL_SetAtomCharge
- IXA_MOL_SetAtomRadical
- IXA_MOL_SetAtomHydrogens
- IXA_MOL_SetAtomX
- IXA_MOL_SetAtomY
- IXA_MOL_SetAtomZ
- IXA_MOL_CreateBond
- IXA_MOL_SetBondType
- IXA_MOL_SetBondWedge
- IXA_MOL_SetDblBondConfig
- IXA_MOL_CreateStereoTetrahedron
- IXA_MOL_CreateStereoRectangle
- IXA_MOL_CreateStereoAntiRectangle
- IXA_MOL_SetStereoParity
- IXA_MOL_CreatePolymerUnit (new in v. 1.06)
- IXA_MOL_GetPolymerUnitId (new in v. 1.06)
- IXA_MOL_GetPolymerUnitIndex (new in v. 1.06)
- IXA_MOL_SetPolymerUnit (new in v. 1.06)
- IXA_MOL_GetNumAtoms
- IXA_MOL_GetNumBonds
- IXA_MOL_GetAtomId
- IXA_MOL_GetBondId
- IXA_MOL_GetAtomIndex
- IXA_MOL_GetBondIndex
- IXA_MOL_GetAtomNumBonds
- IXA_MOL_GetAtomBond
- IXA_MOL_GetCommonBond
- IXA_MOL_GetBondAtom1
- IXA_MOL_GetBondAtom2
- IXA_MOL_GetBondOtherAtom (new in v. 1.06)
- IXA_MOL_GetAtomElement
- IXA_MOL_GetAtomAtomicNumber
- IXA_MOL_GetAtomMass
- IXA_MOL_GetAtomCharge
- IXA_MOL_GetAtomRadical
- IXA_MOL_GetAtomHydrogens
- IXA_MOL_GetAtomX
- IXA_MOL_GetAtomY
- IXA_MOL_GetAtomZ
- IXA_MOL_GetBondType
- IXA_MOL_GetBondWedge
- IXA_MOL_GetDblBondConfig
- IXA_MOL_GetNumStereos
- IXA_MOL_GetStereoId
- IXA_MOL_GetStereoIndex
- IXA_MOL_GetStereoTopology
- IXA_MOL_GetStereoCentralAtom
- IXA_MOL_GetStereoCentralBond
- IXA_MOL_GetStereoNumVertices
- IXA_MOL_GetStereoVertex
- IXA_MOL_GetStereoParity
I. InChI Builder Objects
- IXA_INCHIBUILDER_Create
- IXA_INCHIBUILDER_SetMolecule
- IXA_INCHIBUILDER_GetInChI
- IXA_INCHIBUILDER_GetAuxInfo
- IXA_INCHIBUILDER_GetLog
- IXA_INCHIBUILDER_Destroy
- IXA_INCHIBUILDER_SetOption
- IXA_INCHIBUILDER_SetOption_Stereo
- IXA_INCHIBUILDER_SetOption_Timeout
- IXA_INCHIBUILDER_SetOption_Timeout_Milliseconds (new in v. 1.06)
- IXA_INCHIBUILDER_CheckOption (new in v. 1.06)
- IXA_INCHIBUILDER_CheckOption_Stereo (new in v. 1.06)
- IXA_INCHIBUILDER_IXA_INCHIBUILDER_GetOption_Timeout_MilliSeconds (new in v. 1.06)
J. InChIKey Builder Objects
- IXA_INCHIKEYBUILDER_Create
- IXA_INCHIKEYBUILDER_SetInChI
- IXA_INCHIKEYBUILDER_GetInChIKey
- IXA_INCHIKEYBUILDER_Destroy