README cleanup, tutorial directory #5
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Added a directory containing the previous examples. Created a blank template including all the OpenMM definitions. Users can remove/add to these as they please Need to add more about SMARTS however.
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Should we include a readme in the tutorial section for SMARTS? Most of that is being covered in foyer's readmes. Unsure what would be necessary for the documentation besides that. |
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Any updates on this? Looks like you've re-arranged it to be template + tutorial as we talked about. What's left to do from your perspective? Also one suggestion: adding links to the relevant openmm XML docs for each entry could be convenient. |
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Just finishing the markdown document now. i went through and have some graphics to show the process to test the examples and what the expected output should be. Putting that together now. |
Revamped tutorial directory, blank template for user to work through. Included minimal walk through for tutorial. Images need work in tutorial, best I could do with my current resources. Passing forcefield template in top directory. Relative links where possible in the README's Image directory for including in tutorial, not all used.
removed superflous images
ctk3b
requested changes
May 22, 2017
| emulator of choice within this directory. | ||
| ```bash | ||
| py.test -v test_atomtyping.py --tb=line | ||
| ``` |
| def="H[C;X4]" | ||
| ``` | ||
| An important distinction should be pointed out here. In a `SMARTS` | ||
| definition, the first atom in the string is the atom of interest. |
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Added a directory containing the previous examples.
Created a blank template including all the OpenMM definitions.
Users can remove/add to these as they please
Need to add more about SMARTS however.