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ID 4450907](https://upload.wikimedia.org/wikipedia/commons/thumb/a/a0/Morphine_ball-and-stick.png/640px-Morphine_ball-and-stick.png)\n\n---\n\n- NodeJS Port of [InChI 1.06](https://www.inchi-trust.org/downloads/). API documentation of the original C based library is present [here](https://www.inchi-trust.org/download/106/INCHI-1-DOC.zip). Derived some inspiration from [smikes/inchi](https://github.com/smikes/inchi).\n- The Shared Object file, `libinchi.so.1.06.00`, contains all the InChI related business logic, is installed from [InChITRUST](https://www.inchi-trust.org/downloads/), and is licensed under [IUPAC/InChI Trust Licence](https://www.inchi-trust.org/download/106/LICENCE.pdf).\n- Here's a cool overview of integrating native modules with NodeJS applications: [N-API - The new native in Node.JS by Atishay Jain](https://www.youtube.com/watch?v=E0w7Tc0f2fA). \n- This library uses foreign function interface to access the native InChI module. The decision was mainly taken to achieve an ease of development that ffi provides compared to using [nan](https://github.com/nodejs/nan), [Node-API](https://nodejs.org/api/n-api.html), or [node-addon-api](https://github.com/nodejs/node-addon-api).\n- One can port the InChI library using the above tools also. These [examples](https://github.com/nodejs/node-addon-examples) may provide you a good idea on how to move forward.\n- For using ffi, 2 libraries were considered: [ffi](https://www.npmjs.com/package/ffi) and [ffi-napi](https://www.npmjs.com/package/ffi-napi). `ffi-napi` was adopted because it supports the latest/recent versions of NodeJS; it is tested to run on Node 6 and above, whereas `ffi` is only tested to run on Node v0.6, v0.8, v0.9 and v0.10.\n\n---\n\n#### How to use this library?\n\n- This library has a dependency on [ffi-napi](https://www.npmjs.com/package/ffi-napi). You may need to install [some necessary build tools](https://github.com/nodejs/node-gyp#installation) for it to work.\n- Alternately, you can also use Docker to quickly set up your dev environment. [Here's](https://github.com/manufac-analytics/inchi/blob/main/.devcontainer/Dockerfile) the Dockerfile that we are using for the same.\n- We are slowly working towards exposing all the InCHI functions. PRs welcome.\n\n---\n\n#### API Porting Status\n\nA. Generation of InChI from structure\n- [ ] GetINCHI\n- [ ] GetINCHIEx\n- [ ] FreeINCHI\n- [ ] Free_inchi_Input\n- [ ] Get_inchi_Input_FromAuxInfo\n- [ ] GetStdINCHI\n- [ ] FreeStdINCHI\n- [ ] Free_std_inchi_Input\n- [ ] Get_std_inchi_Input_FromAuxInfo\n\nB. Generation of InChI from structure, step-by-step way\n- [ ] INCHIGEN_Create\n- [ ] INCHIGEN_Setup\n- [ ] INCHIGEN_DoNormalization\n- [ ] INCHIGEN_DoCanonicalization\n- [ ] INCHIGEN_DoSerialization\n- [ ] INCHIGEN_Reset\n- [ ] INCHIGEN_Destroy\n- [ ] STDINCHIGEN_Create\n- [ ] STDINCHIGEN_Setup\n- [ ] STDINCHIGEN_DoNormalization\n- [ ] STDINCHIGEN_DoCanonicalization\n- [ ] STDINCHIGEN_DoSerialization\n- [ ] STDINCHIGEN_Reset\n- [ ] STDINCHIGEN_Destroy\n\nC. Generation of InChI directly from Molfile\n- [ ] MakeINCHIFromMolfileText\n\nD. Restoring structure from InChI or AuxInfo\n- [ ] GetStructFromINCHI\n- [ ] GetStructFromINCHIEx\n- [ ] FreeStructFromINCHI\n- [ ] GetStructFromStdINCHI\n\nE. InChIKey\n- [ ] GetINCHIKeyFromINCHI\n- [ ] CheckINCHIKey\n- [ ] GetStdINCHIKeyFromStdINCHI\n\nF. Test and utlity procedures\n- [ ] GetINCHIfromINCHI\n- [ ] CheckINCHI\n- [ ] GetStringLength\n- [ ] FreeStructFromStdINCHI\n\nG. Status Objects\n- [ ] IXA_STATUS_Create\n- [ ] IXA_STATUS_Clear\n- [ ] IXA_STATUS_Destroy\n- [ ] IXA_STATUS_HasError\n- [ ] IXA_STATUS_HasWarning\n- [ ] IXA_STATUS_GetCount\n- [ ] IXA_STATUS_GetSeverity\n- [ ] IXA_STATUS_GetMessage\n\nH. Molecule Objects\n- [ ] IXA_MOL_Create\n- [ ] IXA_MOL_Clear\n- [ ] IXA_MOL_Destroy\n- [ ] IXA_MOL_ReadMolfile\n- [ ] IXA_MOL_ReadInChI\n- [ ] IXA_MOL_SetChiral\n- [ ] IXA_MOL_GetChiral\n- [ ] IXA_MOL_CreateAtom\n- [ ] IXA_MOL_SetAtomElement\n- [ ] IXA_MOL_SetAtomAtomicNumber\n- [ ] IXA_MOL_SetAtomMass\n- [ ] IXA_MOL_SetAtomCharge\n- [ ] IXA_MOL_SetAtomRadical\n- [ ] IXA_MOL_SetAtomHydrogens\n- [ ] IXA_MOL_SetAtomX\n- [ ] IXA_MOL_SetAtomY\n- [ ] IXA_MOL_SetAtomZ\n- [ ] IXA_MOL_CreateBond\n- [ ] IXA_MOL_SetBondType\n- [ ] IXA_MOL_SetBondWedge\n- [ ] IXA_MOL_SetDblBondConfig\n- [ ] IXA_MOL_CreateStereoTetrahedron\n- [ ] IXA_MOL_CreateStereoRectangle\n- [ ] IXA_MOL_CreateStereoAntiRectangle\n- [ ] IXA_MOL_SetStereoParity\n- [ ] IXA_MOL_CreatePolymerUnit (new in v. 1.06)\n- [ ] IXA_MOL_GetPolymerUnitId (new in v. 1.06)\n- [ ] IXA_MOL_GetPolymerUnitIndex (new in v. 1.06)\n- [ ] IXA_MOL_SetPolymerUnit (new in v. 1.06)\n- [ ] IXA_MOL_GetNumAtoms\n- [ ] IXA_MOL_GetNumBonds\n- [ ] IXA_MOL_GetAtomId\n- [ ] IXA_MOL_GetBondId\n- [ ] IXA_MOL_GetAtomIndex\n- [ ] IXA_MOL_GetBondIndex\n- [ ] IXA_MOL_GetAtomNumBonds\n- [ ] IXA_MOL_GetAtomBond\n- [ ] IXA_MOL_GetCommonBond\n- [ ] IXA_MOL_GetBondAtom1\n- [ ] IXA_MOL_GetBondAtom2\n- [ ] IXA_MOL_GetBondOtherAtom (new in v. 1.06)\n- [ ] IXA_MOL_GetAtomElement\n- [ ] IXA_MOL_GetAtomAtomicNumber\n- [ ] IXA_MOL_GetAtomMass\n- [ ] IXA_MOL_GetAtomCharge\n- [ ] IXA_MOL_GetAtomRadical\n- [ ] IXA_MOL_GetAtomHydrogens\n- [ ] IXA_MOL_GetAtomX\n- [ ] IXA_MOL_GetAtomY\n- [ ] IXA_MOL_GetAtomZ\n- [ ] IXA_MOL_GetBondType\n- [ ] IXA_MOL_GetBondWedge\n- [ ] IXA_MOL_GetDblBondConfig\n- [ ] IXA_MOL_GetNumStereos\n- [ ] IXA_MOL_GetStereoId\n- [ ] IXA_MOL_GetStereoIndex\n- [ ] IXA_MOL_GetStereoTopology\n- [ ] IXA_MOL_GetStereoCentralAtom\n- [ ] IXA_MOL_GetStereoCentralBond\n- [ ] IXA_MOL_GetStereoNumVertices\n- [ ] IXA_MOL_GetStereoVertex\n- [ ] IXA_MOL_GetStereoParity\n\nI. InChI Builder Objects\n- [ ] IXA_INCHIBUILDER_Create\n- [ ] IXA_INCHIBUILDER_SetMolecule\n- [ ] IXA_INCHIBUILDER_GetInChI\n- [ ] IXA_INCHIBUILDER_GetAuxInfo\n- [ ] IXA_INCHIBUILDER_GetLog\n- [ ] IXA_INCHIBUILDER_Destroy\n- [ ] IXA_INCHIBUILDER_SetOption\n- [ ] IXA_INCHIBUILDER_SetOption_Stereo\n- [ ] IXA_INCHIBUILDER_SetOption_Timeout\n- [ ] IXA_INCHIBUILDER_SetOption_Timeout_Milliseconds (new in v. 1.06)\n- [ ] IXA_INCHIBUILDER_CheckOption (new in v. 1.06)\n- [ ] IXA_INCHIBUILDER_CheckOption_Stereo (new in v. 1.06)\n- [ ] IXA_INCHIBUILDER_IXA_INCHIBUILDER_GetOption_Timeout_MilliSeconds (new in v. 1.06)\n\nJ. 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Using the library in your source code.\n\n   - This library has a dependency on [ffi-napi](https://www.npmjs.com/package/ffi-napi) so you may need to install [some necessary build tools](https://github.com/nodejs/node-gyp#installation) for it to work.\n   - Alternately, you can also use Docker to automatically set up your dev environment with required dependencies. [Here's](https://github.com/manufac-analytics/inchi/blob/main/.devcontainer/Dockerfile) the Dockerfile that we are using for the same.\n\n2. Running a [JSON-RPC 2.0](https://www.jsonrpc.org/specification) server.\n\n   - This library exposes a [Docker image](https://hub.docker.com/r/manufacanalytics/inchi) which you can run to spin off a JSON-RPC 2.0 server.\n   - You can interact with that server from your source code by making a HTTP `POST` request.\n   - The request's `body` should be JSON-RPC 2.0 compliant. For e.g.,\n\n   ```json\n   {\n     \"jsonrpc\": \"2.0\",\n     \"method\": \"GetStringLength\",\n     \"params\": [\"my-string\"],\n     \"id\": 1\n   }\n   ```\n\n   - The response can look like:\n\n   ```json\n   {\n     \"jsonrpc\": \"2.0\",\n     \"id\": 1,\n     \"result\": 9\n   }\n   ```\n\n   - In case of an error, the response can look like:\n\n   ```json\n   {\n     \"jsonrpc\": \"2.0\",\n     \"id\": 1,\n     \"error\": {\n       \"message\": \"Expected 1 arguments, got 2\",\n       \"code\": -32602\n     }\n   }\n   ```\n\n---\n\n### API Porting Status\n\n_We are slowly working towards exposing all the InCHI functions. PRs welcome._\n\nA. Generation of InChI from structure\n\n- [ ] GetINCHI\n- [ ] GetINCHIEx\n- [ ] FreeINCHI\n- [ ] Free_inchi_Input\n- [ ] Get_inchi_Input_FromAuxInfo\n- [ ] GetStdINCHI\n- [ ] FreeStdINCHI\n- [ ] Free_std_inchi_Input\n- [ ] Get_std_inchi_Input_FromAuxInfo\n\nB. Generation of InChI from structure, step-by-step way\n\n- [ ] INCHIGEN_Create\n- [ ] INCHIGEN_Setup\n- [ ] INCHIGEN_DoNormalization\n- [ ] INCHIGEN_DoCanonicalization\n- [ ] INCHIGEN_DoSerialization\n- [ ] INCHIGEN_Reset\n- [ ] INCHIGEN_Destroy\n- [ ] STDINCHIGEN_Create\n- [ ] STDINCHIGEN_Setup\n- [ ] STDINCHIGEN_DoNormalization\n- [ ] STDINCHIGEN_DoCanonicalization\n- [ ] STDINCHIGEN_DoSerialization\n- [ ] STDINCHIGEN_Reset\n- [ ] STDINCHIGEN_Destroy\n\nC. Generation of InChI directly from Molfile\n\n- [x] MakeINCHIFromMolfileText\n\nD. Restoring structure from InChI or AuxInfo\n\n- [x] GetStructFromINCHI\n- [x] GetStructFromINCHIEx\n- [x] FreeStructFromINCHI\n- [x] GetStructFromStdINCHI\n- [x] FreeStructFromStdINCHI\n\nE. InChIKey\n\n- [x] GetINCHIKeyFromINCHI\n- [x] CheckINCHIKey\n- [x] GetStdINCHIKeyFromStdINCHI\n\nF. Test and utlity procedures\n\n- [x] GetINCHIfromINCHI\n- [x] CheckINCHI\n- [x] GetStringLength\n\nG. Status Objects\n\n- [ ] IXA_STATUS_Create\n- [ ] IXA_STATUS_Clear\n- [ ] IXA_STATUS_Destroy\n- [ ] IXA_STATUS_HasError\n- [ ] IXA_STATUS_HasWarning\n- [ ] IXA_STATUS_GetCount\n- [ ] IXA_STATUS_GetSeverity\n- [ ] IXA_STATUS_GetMessage\n\nH. Molecule Objects\n\n- [ ] IXA_MOL_Create\n- [ ] IXA_MOL_Clear\n- [ ] IXA_MOL_Destroy\n- [ ] IXA_MOL_ReadMolfile\n- [ ] IXA_MOL_ReadInChI\n- [ ] IXA_MOL_SetChiral\n- [ ] IXA_MOL_GetChiral\n- [ ] IXA_MOL_CreateAtom\n- [ ] IXA_MOL_SetAtomElement\n- [ ] IXA_MOL_SetAtomAtomicNumber\n- [ ] IXA_MOL_SetAtomMass\n- [ ] IXA_MOL_SetAtomCharge\n- [ ] IXA_MOL_SetAtomRadical\n- [ ] IXA_MOL_SetAtomHydrogens\n- [ ] IXA_MOL_SetAtomX\n- [ ] IXA_MOL_SetAtomY\n- [ ] IXA_MOL_SetAtomZ\n- [ ] IXA_MOL_CreateBond\n- [ ] IXA_MOL_SetBondType\n- [ ] IXA_MOL_SetBondWedge\n- [ ] IXA_MOL_SetDblBondConfig\n- [ ] IXA_MOL_CreateStereoTetrahedron\n- [ ] IXA_MOL_CreateStereoRectangle\n- [ ] IXA_MOL_CreateStereoAntiRectangle\n- [ ] IXA_MOL_SetStereoParity\n- [ ] IXA_MOL_CreatePolymerUnit (new in v. 1.06)\n- [ ] IXA_MOL_GetPolymerUnitId (new in v. 1.06)\n- [ ] IXA_MOL_GetPolymerUnitIndex (new in v. 1.06)\n- [ ] IXA_MOL_SetPolymerUnit (new in v. 1.06)\n- [ ] IXA_MOL_GetNumAtoms\n- [ ] IXA_MOL_GetNumBonds\n- [ ] IXA_MOL_GetAtomId\n- [ ] IXA_MOL_GetBondId\n- [ ] IXA_MOL_GetAtomIndex\n- [ ] IXA_MOL_GetBondIndex\n- [ ] IXA_MOL_GetAtomNumBonds\n- [ ] IXA_MOL_GetAtomBond\n- [ ] IXA_MOL_GetCommonBond\n- [ ] IXA_MOL_GetBondAtom1\n- [ ] IXA_MOL_GetBondAtom2\n- [ ] IXA_MOL_GetBondOtherAtom (new in v. 1.06)\n- [ ] IXA_MOL_GetAtomElement\n- [ ] IXA_MOL_GetAtomAtomicNumber\n- [ ] IXA_MOL_GetAtomMass\n- [ ] IXA_MOL_GetAtomCharge\n- [ ] IXA_MOL_GetAtomRadical\n- [ ] IXA_MOL_GetAtomHydrogens\n- [ ] IXA_MOL_GetAtomX\n- [ ] IXA_MOL_GetAtomY\n- [ ] IXA_MOL_GetAtomZ\n- [ ] IXA_MOL_GetBondType\n- [ ] IXA_MOL_GetBondWedge\n- [ ] IXA_MOL_GetDblBondConfig\n- [ ] IXA_MOL_GetNumStereos\n- [ ] IXA_MOL_GetStereoId\n- [ ] IXA_MOL_GetStereoIndex\n- [ ] IXA_MOL_GetStereoTopology\n- [ ] IXA_MOL_GetStereoCentralAtom\n- [ ] IXA_MOL_GetStereoCentralBond\n- [ ] IXA_MOL_GetStereoNumVertices\n- [ ] IXA_MOL_GetStereoVertex\n- [ ] IXA_MOL_GetStereoParity\n\nI. InChI Builder Objects\n\n- [ ] IXA_INCHIBUILDER_Create\n- [ ] IXA_INCHIBUILDER_SetMolecule\n- [ ] IXA_INCHIBUILDER_GetInChI\n- [ ] IXA_INCHIBUILDER_GetAuxInfo\n- [ ] IXA_INCHIBUILDER_GetLog\n- [ ] IXA_INCHIBUILDER_Destroy\n- [ ] IXA_INCHIBUILDER_SetOption\n- [ ] IXA_INCHIBUILDER_SetOption_Stereo\n- [ ] IXA_INCHIBUILDER_SetOption_Timeout\n- [ ] IXA_INCHIBUILDER_SetOption_Timeout_Milliseconds (new in v. 1.06)\n- [ ] IXA_INCHIBUILDER_CheckOption (new in v. 1.06)\n- [ ] IXA_INCHIBUILDER_CheckOption_Stereo (new in v. 1.06)\n- [ ] IXA_INCHIBUILDER_IXA_INCHIBUILDER_GetOption_Timeout_MilliSeconds (new in v. 1.06)\n\nJ. InChIKey Builder Objects\n\n- [ ] IXA_INCHIKEYBUILDER_Create\n- [ ] IXA_INCHIKEYBUILDER_SetInChI\n- [ ] IXA_INCHIKEYBUILDER_GetInChIKey\n- [ ] IXA_INCHIKEYBUILDER_Destroy\n\n---\n\n### Contributors' Notes\n\n#### Intro\n\n- This library is a NodeJS/TypeScript port of [InChI 1.06](https://www.inchi-trust.org/downloads/). API documentation of the original C based library is present [here](https://www.inchi-trust.org/download/106/INCHI-1-DOC.zip). Derived some inspiration from [smikes/inchi](https://github.com/smikes/inchi).\n- The Shared Object file, `libinchi.so.1.06.00`, contains all the InChI related business logic, is installed from [InChITRUST](https://www.inchi-trust.org/downloads/), and is licensed under [IUPAC/InChI Trust Licence](https://www.inchi-trust.org/download/106/LICENCE.pdf).\n\n#### Which porting approach is used?\n\n- Here's a cool overview of integrating native modules with NodeJS applications: [N-API - The new native in Node.JS by Atishay Jain](https://www.youtube.com/watch?v=E0w7Tc0f2fA).\n- This library uses foreign function interface to access the native InChI module. The decision was mainly taken to achieve an ease of development that ffi provides as compared to using [nan](https://github.com/nodejs/nan), [Node-API](https://nodejs.org/api/n-api.html), or [node-addon-api](https://github.com/nodejs/node-addon-api).\n- One can port the InChI library using the above tools also. These [examples](https://github.com/nodejs/node-addon-examples) may provide you a good idea on how to move forward.\n- For using ffi, 2 libraries were considered: [ffi](https://www.npmjs.com/package/ffi) and [ffi-napi](https://www.npmjs.com/package/ffi-napi). `ffi-napi` was adopted because it supports the latest/recent versions of NodeJS; it is tested to run on Node 6 and above, whereas `ffi` is only tested to run on Node v0.6, v0.8, v0.9 and v0.10.\n- You can learn more about `ffi-napi`/`ffi` via this [tutorial](https://github.com/node-ffi/node-ffi/wiki/Node-FFI-Tutorial).\n\n#### How are the `types` ported?\n\n- Information given in this [tutorial](https://github.com/node-ffi/node-ffi/wiki/Node-FFI-Tutorial) was used.\n- But for compliance with N-API, different type-mapping libraries were used as compared to what's prescribed in the above tutorial.\n  - [ref](https://www.npmjs.com/package/ref) --> [ref-napi](https://www.npmjs.com/package/ref-napi)\n  - [ref-array](https://github.com/TooTallNate/ref-array) --> [ref-array-di](https://www.npmjs.com/package/ref-array-di)\n  - [ref-struct](https://github.com/TooTallNate/ref-struct) --> [ref-struct-di](https://www.npmjs.com/package/ref-struct-di)\n- Here's some [detailed docs](https://tootallnate.github.io/ref/) on how to use the `ref`/`ref-napi` modules.\n- For mapping Enums, [enum](https://github.com/adrai/enum) is used.\n","readmeFilename":"README.md"}