ligand-based virtual screening with consensus queries
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Updated
Oct 27, 2023 - OCaml
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maccs
Here are 2 public repositories matching this topic...
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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Updated
May 21, 2024 - Python
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