Jimmy C. Kromann

Hi @hrldcpr , What is the status of this issue? The scipy's version is a pure python implementation https://github.com/scipy/scipy/blob/master/scipy/optimize/_hungarian.py I think a lot of developers would benefit from a faster...

I might have some time in January to look at it. At least I suggest adding it to a pip package so developers can just add it to requirements.txt for...

Hi @nabraham47 , I am very rarely a .pdb format user but there seems to be one or more issues with the PDB reader. (like #57 ) If you open...

Hi @tccyl , Where is the PDB file from? From rcsb.org? I am not a heavy .pdb fileformat user. I've read the http://www.wwpdb.org/documentation/file-format-content/format33/sect9.html#ATOM fileformat documentation and it seems PDB is...

What is the status on editor functionality? Would love to implement it on molcalc.org, as an alternative to jsmol

Closing issue because of stale/missing information. If still an issue please re-open.

Great idea. I am looking forward to reviewing the pull request.

Hi @livaschar , this is unwanted but expected behavior. It is because of the way the reordering is working. Trying to match atoms with atoms can be very approximate. Especially...

Will take a look (reference to #102 )

Hi @Qmi3 , interesting problem. So other than Hydrogens, one file also included the rest of the amino acids, whereas the other only included the core. The same number of...