Hi Jeff,
That is because InChI is a structure identifier, not a structure
representation. The difference of both is, a structure identifier normalizes
the structure to a form which it regards as the standard representation of the
molecule in order to make the molecule identifiable regardless of
Hi all,
I have some questions about how remit handles amides. For context, I am
working with a large set of molecules, many of which contain peptides. I
have been running into a problem with using rdkit, in that when I try to
load a molecule from the InChI, the wrong tautomer is loaded. As a
Hi all,
I want to create an index on my reaction objects that I have in my Postgres database. I'm using version 0.73.0 of the cartridge.
In the tutorial I found only the possibility to create an index on molecules. I'm referring to the line "create index molidx on rdk.mols using gist(m);"
I now was able to adapt the GitHub c++ example to Python with some adaption
(enhancement).
The code in the sample on GitHub generates images of different sizes depending
on the molecule. For my use-case the image size should be fixed (else I will
get layout /design issues) but the molecule sho
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