Dear All I am a new entry in this discussion forum and also for RDKit
I am trying to calculate shape tanimoto and rms between two molecules (PDB files) from 3D functionality of RDKit. Code is working fine for the pdb files given in test data. But gives error whenever I uses other pdb files -------- >>> rms = rdMolAlign.AlignMol(mol1, mol2) Traceback (most recent call last): File "<stdin>", line 1, in <module> RuntimeError: std::exception ----------- It looks like there is a problem in input files, but help required Thanks Amit
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