Dear Jose Manuel,
I found a script on my hard disk which should do what you describe.
Syntax is
./symmFit.py [-r] [-s] refFile.sdf prbFIle.sdf
The -r option triggers the computation in place, i.e., without
realigning poses.
The -s option triggers consideration of symmetric atoms when doing
Dear RDKit communauty,
I would like to compute the raw RMSD matrix (without alignment) between
docking poses of the same ligand from a SDF.
However, upon reading the SDF with a SDMolSupplier, poses are stored
into different Molecule objects, each one with one conformer only,
whereas the
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