You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Hello, I had an issue and was wondering if it is even possible to convert the aselmdb files to .sdf files. I am aware that the molecules don't have bond information within them so converting from the dataset to xyz or mol tends to have various issues with molecules, depending on valence electron mismatches or even the error from open babel when going from xyz to sdf which is failed to kekulize aromatic bonds.
If anyone has any suggestions or has previously converted to sdf files can you give me a general pathway of how you did it?
reacted with thumbs up emoji reacted with thumbs down emoji reacted with laugh emoji reacted with hooray emoji reacted with confused emoji reacted with heart emoji reacted with rocket emoji reacted with eyes emoji
Uh oh!
There was an error while loading. Please reload this page.
-
Hello, I had an issue and was wondering if it is even possible to convert the aselmdb files to .sdf files. I am aware that the molecules don't have bond information within them so converting from the dataset to xyz or mol tends to have various issues with molecules, depending on valence electron mismatches or even the error from open babel when going from xyz to sdf which is failed to kekulize aromatic bonds.
If anyone has any suggestions or has previously converted to sdf files can you give me a general pathway of how you did it?
Beta Was this translation helpful? Give feedback.
All reactions