An integrated Python package for molecular descriptor generation, data processing, model training, and hyper-parameter optimization.
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Updated
Jan 14, 2024 - Python
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molecular-descriptor
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(archived) A simple chemical structure graph modeling, drawing and analysis toolkit
graph-algorithms cheminformatics drug-discovery maximum-common-subgraph molecular-modeling molecular-descriptor
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Aug 29, 2020 - Python
A proof-of-concept type demo of the Binary Encoded SMARTS Pattern Enumeration + Molecular aCCess System molecular descriptor developed as part of Bachelor's Thesis: "Molecular descriptor engineering for machine learning predictions in atmospheric science." Includes a toy data set for demonstrative purposes.
python machine-learning cheminformatics supervised-learning maccs molecular-descriptor thesis-project molecular-descriptors krr vapour-pressure maccs-fingerprint
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May 21, 2024 - Python
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