JNA-InChI

Wrapper to access InChI from Java. This wraps the latest version of InChI (1.06) using JNA. A simple native Java interface can then be used to call InChI. Java 8 or higher is required.

Examples

Mol file to StdInChI

InchiOutput output = JnaInchi.molToInchi(molText);
if (output.getStatus() == InchiStatus.SUCCESS || output.getStatus() == InchiStatus.WARNING) {
  String inchi = output.getInchi();
}

SMILES to StdInChI

InchiOutput output = SmilesToInchi.toInchi(smiles);
if (output.getStatus() == InchiStatus.SUCCESS || output.getStatus() == InchiStatus.WARNING) {
  String inchi = output.getInchi();
}

InChI to InChIKey

InchiKeyOutput output = JnaInchi.inchiToInchiKey(inchi);
if (output.getStatus() == InchiKeyStatus.OK) {
  String inchiKey = output.getInchiKey();
}

Custom molecule to StdInChI

InchiInput inchiInput = new InchiInput();
inchiInput.addAtom(atom);
inchiInput.addBond(bond);
inchiInput.addStereo(stereo);
InchiOutput output = JnaInchi.toInchi(inchiInput);

Supported platforms

InChI is a C library and hence requires a platform-specific binary. Linux (x86/x86-64/ARM), Mac (ARM64/x86-64) and Windows (x86/x86-64) are currently supported. Pull requests for other platforms are welcome.

Maven artifacts

The simplest way to use the library is with:

<dependency>
  <groupId>io.github.dan2097</groupId>
  <artifactId>jna-inchi-all</artifactId>
  <version>1.1</version>
</dependency>

which includes binaries for most common platforms and support for converting SMILES to InChI/InChIKey.

If you don't need SMILES support or do not require support for all platforms, the dependency size can be reduced by only including the required modules.

Artifact	Description
jna-inchi-all	Includes all artifacts
jna-inchi-smiles	JNA-InChI API with SMILES to InChI support
jna-inchi-core	JNA-InChI API with binaries for all platforms
jna-inchi-api	JNA-InChI API
jna-inchi-darwin-aarch64	64-bit ARM Mac support
jna-inchi-darwin-x86-64	64-bit Intel Mac support
jna-inchi-linux-arm	64-bit ARM Linux support e.g. Raspberry Pi
jna-inchi-linux-x86	32-bit Linux support
jna-inchi-linux-x86-64	64-bit Linux support
jna-inchi-win32-x86	32-bit Windows support
jna-inchi-win32-x86-64	64-bit Windows support

For example, jna-inchi-core omits SMILES support. If you only need 64-bit linux support, depending on if SMILES support was desired, you would choose jna-inchi-smiles + jna-inchi-linux-x86-64, or jna-inchi-api + jna-inchi-linux-x86-64

License

This project is licensed under the GNU Lesser General Public License v2.1 or later