A Python wrapper for PaDEL-Descriptor software
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
Project of drug interactions https://arxiv.org/pdf/2209.09941.pdf https://arxiv.org/pdf/2302.08680.pdf, NeurIPS 2022 (AI for Science)
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
A Python wrapper for alvaDesc software
⚗️ Tidy Chemical Data
a *biosynformatic* fingerprint to explore natural product distance and diversity
A parametric approach for molecular encodings using multilevel atomic neighborhoods applied to peptide classification
Script developed to build an interactive molecular similarity network to visualize Tanimoto similarity between molecules in a dataset.
Script to generate, search, draw Klekota-Roth fingerprints
PaDEL-robust: A robust version of Python wrapper for PaDEL-Descriptor software
hacked code to bicluster molecules using rdkit and scikitlearn
Discovering telomerase inhibitors with machine learning.