[Rdkit-discuss] sd file format question

[Markus Metz]

Hello everybody: I have a question to the sd file format. When I write charged molecules via rdkit I noticed that the charge definition in the atom block is not written. The charge is written at the end of the entry. So far this worked perfectly fine for me. Now, I am using a program which reads the atom block charge info only. Is there a way in rdkit to enable the charge written in the atom block? Do you have any thoughts on this? Best, Markus

sdformat_observation.ipynb
Description: Binary data

piperidine.sdf
Description: Binary data

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