Table 1 Various java methods from the JniInChIWrapper class
From: Applications of the InChI in cheminformatics with the CDK and Bioclipse
JniInChIWrapper | Â |
|---|---|
loadLibrary() | Loads the InChI library suitable for theplatform. |
getInchi(JniInchiInput) | Generates an InChI for the given inputstructure, with the InChI options passedwith the input. |
getStdInchi(JniInchiInput) | Generates a Standard InChI for the giveninput structure. |
getStructureFromInchi(JniInchiInputInchi) | Generates a structure from an InChI string(without coordinates). |
getInchiKey(String) | Converts an InChI into an InChIKey. |
checkInchi(String, boolean) | Check the validity of a (non-standard) InChIeither loosely or strict. |
checkInchiKey(String, boolean) | Check the validity of a (non-standard)InChIKey either loosely or strict. |
JniInchiInput | Â |
JniInchiInput(List) | Constructor allowing you to set the InChIgeneration options as a List of Strings. |
addAtom(JniInchiAtom) | Adds an atom to the input structure. |
addBond(JniInchiBond( | Adds a bond to the input structure. |
addStereo0D(JniInchiStereo0D) | Adds a tetrahedral, bond, or allenestereochemistry element to the inputstructure. |