rdkit-scripts

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This will help to avoid the issue with missing Hs in input template mol, which are stripped during Chem.MolFromSmiles operation. so a user will be able to construct a molecules...

DrrDom

Error parsing PDBQT to Mol: Element 'G' not found

4

hello Dr Pavel, I chanced across your repo and found it useful to parse docked pdbqt files back to RDKit mol for further analysis. However, sometimes the `pdbqt2mol()` function fails...

linminhtoo

How to test the vina_dock.py program

9

I am trying to run : python vina_dock.py -i smiles.smi --no_protonation -o/ --output output.txt Traceback (most recent call last): File "/home/ubuntu/Desktop/rdkit-scripts/vina_dock.py", line 473, in main() File "/home/ubuntu/Desktop/rdkit-scripts/vina_dock.py", line 453, in...

NavyaR13