ecfp4
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convert molecules to their ECFP4 fingerprint using rdkit
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Mar 16, 2017 - Python
ligand-based virtual screening with consensus queries
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Oct 27, 2023 - OCaml
A data science project completed in collaboration with AstraZeneca as part of the course DIT892. The project focused on analyzing ECFP4 fingerprint bit flipping as a method for identifying nearby and novel molecular structures.
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Feb 8, 2025 - Jupyter Notebook
Automatic QSAR workflow for Python
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May 30, 2024 - Python
hacked code to bicluster molecules using rdkit and scikitlearn
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Jan 18, 2018 - Python
Data-Driven Approach to Predict Polymer Glass Transition Temperature: Interpretability and Extrapolation
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Oct 9, 2024
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