Re: [Rdkit-discuss] MolFromInchi with Amides

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

[Rdkit-discuss] MolFromInchi with Amides

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

[Rdkit-discuss] creating an index on reactions in postgres

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);"

Re: [Rdkit-discuss] New Drawing code: Fixed sized molecules

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