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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.
The text was updated successfully, but these errors were encountered:
Kinetica.jl/src/exploration/molecule_system.jl
Lines 249 to 263 in 2ebced5
system_from_smiles
incorrectly states that it takes aString
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.
The text was updated successfully, but these errors were encountered: