Automatic QSAR workflow for Python
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Mar 18, 2026 - Python
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maccs-fingerprint
Here are 5 public repositories matching this topic...
An R script that uses MACCS166 chemical fingerprint and calculates Jaccard Index/Tanimoto Coefficient for a list of Aspartate Racemase Ligands
r chemoinformatics ligand dti jaccard-index tanimoto-coefficient dti-prediction maccs-fingerprint aspartate-racemase
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Feb 1, 2022 - R
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
This scripts tries to predict the bioactivity of 131 compounds related to Aspartate Racemase enzyme with the aid of decision trees and SVM
svm chemoinformatics decision-trees support-vector-machines smiles svm-model ligand dti chembl dti-prediction maccs-fingerprint aspartate-racemase bioactivity
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Feb 1, 2022 - R
This project trains a Morgan Fingerprint model to predict lipophilicity.
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Nov 8, 2024 - Python
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