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Pass interaction parameters to Fingerprint at initialization #118

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cbouy opened this issue Apr 21, 2023 · 0 comments · Fixed by #128
Closed

Pass interaction parameters to Fingerprint at initialization #118

cbouy opened this issue Apr 21, 2023 · 0 comments · Fixed by #128
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enhancement New feature or request
Milestone
v2.0.0

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@cbouy
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cbouy commented Apr 21, 2023 •
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Allow passing a kwargs dict when initializing a Fingerprint object:

fp = plf.Fingerprint(
    parameters={
        "Hydrophobic": {
            "distance": 4.0
        }
    }
)
@cbouy cbouy added this to the v2.0.0 milestone Apr 21, 2023
@cbouy cbouy added the enhancement New feature or request label Apr 21, 2023
@cbouy cbouy mentioned this issue Apr 29, 2023
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cbouy added a commit that referenced this issue Apr 30, 2023
@cbouy
Swap mp backend and update interaction parameters easily (#128)
7c1c284 
- Added a `parameters` argument in `Fingerprint` to easily update the parameters used
  by an interaction, instead of defining a new interaction class (Issue #118).
- Added new abstract interaction classes `SingleAngle` and `DoubleAngle` to more easily
  create custom interactions.
- The multiprocessing and pickling backends have been switched to `multiprocess` and
  `dill` respectively, and the parallel implementation has been improved. Users should
  now be able to define custom interactions in Jupyter notebooks, IPython and so on
  without any issue.
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Swap mp backend and update interaction parameters easily chemosim-lab/ProLIF
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@cbouy