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Hi @pultar, I agree that this definitely could be a useful piece of functionality to have available. |
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It is currently possible to get individual or all atomic positions for a conformer (
GetAtomPosition
andGetPositions
) asPoint3D
ornp.array
but I could only find the equivalent functionSetAtomPosition
for setting individual atomic positions.Would it be desirable to have a function
SetPositions
that takes in anp.array
and updates coordinates in one go? This could be useful for e.g. updating positions of a conformer from an xyz file after a QM geometry optimization. It could also potentially make manual set ups of conformers like here easier:rdkit/rdkit/Chem/Features/UnitTestFeatDirUtilsRD.py
Line 13 in b53ee20
I guess the function would be a combination of these two functions here?
rdkit/Code/GraphMol/Wrap/Conformer.cpp
Line 56 in 1f4584b
and
rdkit/Code/GraphMol/Wrap/Conformer.cpp
Line 33 in 1f4584b
with wrapping like here:
rdkit/Code/GraphMol/Wrap/Conformer.cpp
Line 88 in 1f4584b
Let me know what you think.
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