indexing vs indexing in written pdb file
Dear Susan,
If I understand what's going on correctly, you have run across the difference
between 0-based and 1-based indexing. See
https://en.wikipedia.org/wiki/Zero-based_numbering .
RDKit, like most programming libraries and languages, index based
Dear Susan,
If I understand what's going on correctly, you have run across the difference
between 0-based and 1-based indexing. See
https://en.wikipedia.org/wiki/Zero-based_numbering .
RDKit, like most programming libraries and languages, index based on an offset
from the beginning, so 0
Dear all,
I am producing rdkit conformers and writing them to pdb files but am finding
the atom indexing in rdkit is different from the written pdb. I would like this
because I want to do a substructure search (using rdkit) to give me a handle on
these atoms in the pdbfile.
Apologies if this
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