Wrapper to access InChI from Java. This is a work in progress to wrap 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);This project is licensed under the GNU Lesser General Public License v2.1 or later