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maccs-fingerprint

Here are 5 public repositories matching this topic...

Amirreza-Mousavi / Aspartate_Racemase_Ligands_Simlarity_Score

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

Updated Feb 1, 2022
R

kuulia / BESPE-MACCS

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

Updated May 21, 2024
Python

Amirreza-Mousavi / Aspartate_Racemase_Ligands_Bioactivity_Prediction

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

Updated Feb 1, 2022
R

kbhalajiyadav / lipophilicity_model

This project trains a Morgan Fingerprint model to predict lipophilicity.

sklearn nn rdkit smiles morgan-fingerprints rmse-score mlpregressor rdkit-chem maccs-fingerprint

Updated Nov 8, 2024
Python

RollerCoaster1899 / AutoQSAR

Automatic QSAR workflow for Python

ml pca rdkit qsar ecfp4 qsar-models maccs-fingerprint chembl-web-client

Updated May 30, 2024
Python

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