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Library ideas

Open ctk3b opened this issue 10 years ago • 3 comments

  • [x] A library of elements with ports attached to them. The default would be to have a ports oriented in the most common orientations. E.g. hydrogen with one port, oxygen with two ports in opposite directions, carbon with ports forming a tetrahedron.
  • [x] A library of common organic building blocks with ports attached to them. E.g. methyl, carbonyl, amine etc.

It may make sense to host the library in a separate repo, especially if it begins to grow in size.

ctk3b avatar Aug 12 '14 15:08 ctk3b

Libraries are sort of there. Things to think about:

  • "import all" structure to easily get access to everything without typing out the full import
  • Functionality to search and filter through the compounds
  • Long term plans for storing and indexing. I suspect a folder in the git repo might not make it super far.

ctk3b avatar Mar 02 '15 19:03 ctk3b

Hook up with pubchem: https://github.com/mcs07/PubChemPy and CIR https://github.com/mcs07/CIRpy

ctk3b avatar Jul 20 '15 17:07 ctk3b

I think this issue is still relevant. Until this library get's too big, we can continue to host it in mbuild/lib/atoms. This is something we could assign a good first PR for.

CalCraven avatar Aug 10 '22 15:08 CalCraven