Sanitization process when loading from sd files doesn't preserve hydrogens #7102
Unanswered
zarkoivkovicc
asked this question in
Q&A
Replies: 2 comments
-
Can you please provide an example file along with the exact commands you are using to load it? |
Beta Was this translation helpful? Give feedback.
0 replies
-
You can download the sd file here: https://sourceforge.net/projects/nmrshiftdb2/files/data/nmrshiftdb2withsignals.sd/download
|
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
When loading molecules from nmrshiftdb2 sd file, even though I specify sanitize=True and removeHs=False, the molecules have radicals instead of hydrogens. Atoms have no implicit or explicit hydrogens and it has explicit valences equal to the actual values - number of unpaired electrons for that atom. Function AddHs doesn't do anything. Is there something obvious I am missing here? When I set sanitize=False, it doesn't produce radicals, but it's impossible to run AddHs() on molecules that are not sanitized.
Beta Was this translation helpful? Give feedback.
All reactions