jasondbiggs
jasondbiggs
@ghutchis and @e-kwsm what is the status of this? It would be great to be able to pass in an option to `obabel` giving a seed so that the `--gen3d`...
@byte-for-byte it is indeed usable. I have built from the branch in that pull request and everything works as expected.
@greglandrum this also feels like a bug to me but it isn't clear what the right answer is. The way the code works now, the only unmatched atoms from the...
@leeping - what happened after you followed the advice given in the error message and added explicit hydrogen atoms?
@d-b-w this is the first example I've seen but if I look at compounds similar to it [on pubchem](https://pubchem.ncbi.nlm.nih.gov/#query=CID71587551%20structure&tab=similarity) I see failures on some of them as well. This SMILES...
I don't see much point in pickling a Block or Document myself, since they can just be written to JSON or CIF. I would find it useful to pickle a...
Thank you for the fast response on this - we rebuilt the jar off of master, but I still get the same result on this particular image: ``` jasonb2maclap-2:build jasonb$...
Thanks for those results, that means it is on my end somewhere. I'll build locally Monday instead of on a remote machine and see what is going wrong.
I made a fresh checkout and built the jar locally on my mac rather than a remote Linux machine. I built it in Eclipse by right clicking the pom.xml and...
It is the same file, same md5sum, and I got the same result from your jar as the one I built. Then I tried it on a linux machine and...