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PyMakeTop #238

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MTLehner opened this issue Mar 9, 2022 · 0 comments · Fixed by #239
Open
9 tasks

PyMakeTop #238

MTLehner opened this issue Mar 9, 2022 · 0 comments · Fixed by #239
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@MTLehner
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enhancement New feature or request feature in progress

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MTLehner commented Mar 9, 2022

PyMakeTop

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With the new addition of the mtb files a python version of make_top should be possible. The resnames are already stored in a dict after the mtb parsing.

TODOs

  • Option to just call the resname and get back a top
    • parse all mtb blocks to top blocks
    • add solvent
  • Option to pass a rdkit molecule (matching to a resname) and get a gromos topology
    • all of the above
    • mtb -> rdkit mol or smiles parser from atoms and bond blocks
  • Option to pass a rdkit molecule (any) and get a gromos topology
    • all of the above
    • fragment based matching
@MTLehner MTLehner added enhancement New feature or request feature in progress labels Mar 9, 2022
@MTLehner MTLehner self-assigned this Mar 9, 2022
@MTLehner MTLehner linked a pull request Mar 10, 2022 that will close this issue
WIP:Pymaketop #239
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WIP:Pymaketop rinikerlab/PyGromosTools
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