⚗️ Tidy Chemical Data
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Updated
Sep 18, 2024 - R
⚗️ Tidy Chemical Data
a *biosynformatic* fingerprint to explore natural product distance and diversity
Discovering telomerase inhibitors with machine learning.
PaDEL-robust: A robust version of 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
A Python wrapper for PaDEL-Descriptor software
Project of drug interactions https://arxiv.org/pdf/2209.09941.pdf https://arxiv.org/pdf/2302.08680.pdf, NeurIPS 2022 (AI for Science)
A Python wrapper for alvaDesc software
A parametric approach for molecular encodings using multilevel atomic neighborhoods applied to peptide classification
Script to generate, search, draw Klekota-Roth fingerprints
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Script developed to build an interactive molecular similarity network to visualize Tanimoto similarity between molecules in a dataset.
hacked code to bicluster molecules using rdkit and scikitlearn
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