openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
http://openforcefield.org
MIT License
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Document `Topology.from_pdb` in standalone showcase/cookbook/example #1692

Closed mattwthompson closed 9 months ago

mattwthompson commented 1 year ago

Is your feature request related to a problem? Please describe.

We get numerous, numerous questions about how PDB files can be loaded, what the behavior of the infrastructure is, what happens if particular things are found in the file, what the structure of the resulting Topology is, etc.

Describe the solution you'd like

I want to link users to an instructive, standalone example that guides them through the questions that they predictably have.

Describe alternatives you've considered

mattwthompson commented 11 months ago

I'll start this by splicing out the second half of this notebook, starting at "Loading PDB files," which was originally authored by @j-wags