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Incorrect docstring in system_from_smiles #23

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joegilkes opened this issue Apr 23, 2024 · 0 comments
Open

Incorrect docstring in system_from_smiles #23

joegilkes opened this issue Apr 23, 2024 · 0 comments
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documentation Improvements or additions to documentation

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@joegilkes
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"""
system_from_smiles(smiles::String[, dmin::Float64=5.0, maxiters::Int=200])
system_from_smiles(smiles::String[, saveto::String, dmin::Float64=5.0, maxiters::Int=200])
Forms a single XYZ system out of the molecules in `smiles`.
Useful for making unified molecular systems with no overlap
for feeding into CDE. `smiles` should be a single `String`
with individual species separated by '.'. `dmin` represents
the minimum molecule-molecule distance that should be allowed.
If the argument `saveto` is provided, outputs the optimised
system to a file at this path. If not, returns the optimised
system as a single ExtXYZ dict.
"""

system_from_smiles incorrectly states that it takes a String input, leading users to believe that this can be a single SMILES with multiple species. This method actually requires a vector of individual SMILES strings.

Docstring needs to be updated, but could consider making this also work with single SMILES strings as well.

@joegilkes joegilkes added the documentation Improvements or additions to documentation label Apr 23, 2024
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