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