Analysis of Smiles through reservoir sampling and machine learning (under development).
This is a simple project that includes two Jupyter files for the analysis of Smiles (an in-depth one & the other of reservoir sampling) where data files are ignored from repository. A few functions in this are written to get the tediousness out of the way.
RDkit is a Python package that contains a lot of great functions for visualising small molecules and interpreting SMILES strings. You can even use RDkit to see if a SMILES string is valid. This function is really useful for training generative networks or reinforcement learning agents! Click here to read RDKit documentation while molecular descriptor methods can be found here. The information about RDkit is duplicated when reading this Jupyter notebook.
Project of Smiles analysis implementing machine learning is constantly updated!
The folder includes logo while additional files removed through to save space.