John Mayfield
John Mayfield
``findAllRings`` not ``findAllRingsInIsolatedRingSystem`` the later one makes some assumptions about the molecule (and checks these). What are you trying to do there are likely more optimal ways of doing, typically...
We had a patch a while ago but it made more sense to push that down to JNA-Inchi - https://github.com/dan2097/jna-inchi. Now it is in there we should add the RInChI...
No, but we are always open to contributions.
This is somewhat InChI's problem - when I last looked the RInChI code was out of sync with the main parts. It's a few lines of code to create a...
To clarify if the main InChI lib just did the RInChI bits it would be easier to swallow.
>> If I understand you correctly, and please correct me if I am wrong, would you prefer a Java-native implementation of the RInChI code based on the existing InChI stuff...
That is the crux of it... no RINCHI-KEYS but not hard to add.
I presume it works if you don’t annotate the CIP labels. CIP rules do not say anything about undefined atoms. The code tries to label as much as it can...
It's the CIP throwing the exception.
I need to find time to look at it, probably a simple fix.