dataprofessor/beta-lactamase

beta-lactamase

Here's a getting started Jupyter notebook for analyzing a beta-lactamase dataset obtained from the ChEMBL database:

beta-lactamase's Issues

Number of molecular descriptors obtained with PaDEL differs from the number of molecules in the molecule.smi file

Hello professor, I’m doing EDA and calculation of molecular descriptors of the betalactamase dataset. I replaced duplicated values by the mean of them as you suggested, and filtered only molecules that bind to Betalactamase AmpC, and I have a dataset with 62050 molecules. Then, I followed instructions to calculate molecular descriptors with paDELpy from the video of description, but I obtained molecular descriptors of only 5534 molecules although my molecule.smi file has 62050 molecules. Do you know if there are restrictions regarding the number of molecules for calculating descriptors in paDEL ? or this error can be associated with something from my code ?. This GitHub repo contains my notebook and all files: https://github.com/sayalaruano/MidtermProject-MLZoomCamp. I added the same comment in the youtube video of the challenge, just in case. Thanks in advance for your help.

Testing

Hi. Working on data wrangling.