maccs-fingerprint
There are 4 repositories under maccs-fingerprint 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
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
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.
RollerCoaster1899/AutoQSAR
Automatic QSAR workflow for Python