Nofinger-Inc

PharmaHacks 2019 Project - Reverse engineer a chemical structure with limited information

Read the PowerPoint for a summary of what we accomplished.

Essentially, we can do 3 reverse engineering processes:

A) Given Exact Molecular Weight and number of Heavy Atoms, we can identify the chemical formula. (Helps to also have NO_count and number of Hetero-atoms).

B) Given chemical formula and the chemical groups/moieties, we can generate possible bond graphs (adjacency matrices).

C) Given an adjacency matrix, we can return the SMILE and 2-D structure of the molecule.

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• jupyter-notebook
• r
• rdkit