The 0.9.3 version is now released and packaged almost everywhere! :tada:
What is still missing are publishing the Julia bindings (blocked on JuliaPackaging/Yggdrasil#463) and the Python bindings on conda-forge (the code is available as wheels on PyPi)
Thanks everyone involved in this release and 0.9.2, particularly @frodofine and @ezavod! This release contains huge performance improvements and support for more formats. Now is the time to tell everyone about it and share the news =)
distanceselection, and sub-selections in
is_bondedand friends. The syntax would look like
resname HOH and distance(#1, resname Y Z) < 12.5. The changes should be relatively simple so if you want to dig a bit into C++ and implement it yourself I would be happy to help you! Else I'll open an issue on the repo and try to do it soon-ish.
"[chainname] A"should work, but the issue here is that
chainnameis a residue property, and only atomic properties are checked when evaluating selection. That something I think we should fix, I'll open an issue. And yes, the docs for the selection language are not very good, sorry about that.
chainnameon atoms too and recompile chemfiles. If you want to go this route, I can help.
resid 3 to 17? Similar syntax exists in vmd, pymol, mdtraj, etc., and it is more compact than chemfiles'
resid >=3 and resid <=17. Another option could be
3 <= resid <= 17, but
resid 3-17might be cleaner.
resid >=3 and resid <=17. My favorite alternatives would be
3 <= resid <= 17, or
between(resid, 3, 17). Could you open an issue to discuss what syntax this could use?
resid 3-17would clash with
resid == 3 - 17i.e.
resid == -14