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Basics, Database managment There is a file with the name 'chem_id_pubmed.txt' in the folder with PubChem CIDs. Please, find a way to automatically download SMILES, Fingerprint2D, and MolecularFormula for these molecules. It must be a py-script written according to PEP-8 with comments. So, it takes as an input argument file-name and returns CSV-file with columns CID, SMILES, Fingerprint2D, and MolecularFormula.
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Basics, format convertation Make SDF-file from the output file from the previous assignment.
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Basics, familiarize with RDKit library The following assignments must be done in a jupyter notebook
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Depict your molecules Calculate similarity of molecules using MACCS Keys, Morgan Fingerprints, and RDKit fingerprint. Plot distribution of similarity values.
A practical tutorial with DeepChem
In this task I train and test different ML models on SCAMS dataset