On Apr 27, 2018, at 00:20, Andrew Dalke <[email protected]> wrote:
> It does not appear that the .fragment files also need to be redone, so
> rebuilding the .mmpdb file is mostly a matter of re-running the index step.
I no longer think that is correct. While indexing will work, the resulting MMP
database can no longer be used for making predictions.
When you upgrade to RDKit 2018, you'll need to rebuild your mmpdb data sets
from scratch.
The same will be true any time the RDKit canonicalization algorithm changes.
Andrew
[email protected]
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