rdeditor
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EBjerrum
Simple RDKit molecule editor GUI using PySide
Hello, thank you for this very interesting piece of code and editor. My question is if it is possible to save the molecule in canonical smiles? Regards Alfredo
HI, I want to congratulate you on the great work you have done. I have a request if possible. Features can be integrated to support query creation using SMARTS annotation....
Hi @EBjerrum, @JanoschMenke, First, thank you so much for this tool! Because when I tried to install and run it many old dependencies could not be found, I made a...
When a system is aromatic, the shown double-bonds may not correspond to the ones made on the molecular graph object. This shows as a shift in the double-single bond pattern...
Adding more than three single atoms when there's no bond leads to a crash of the editor, as the bond-list is empty.
Use virtual atoms as markers for side chains. This is useful for producing templates for automated side chain substitution. TODO: generate an icon that matches the existing theme
Using relative imports allows the module to be run without requiring it to be installed. Once this change has been merged it should be as simple as running `python -m...
When editing the molecule, the stereochemical tags around e.g. cis-trans bonds are not recalculated. This can result in them being incorrect. The sanitization code also does not trigger a recalculation.