Base Scipion plugin defining objects and protocols for CHEMoinformatics
-
Updated
Jun 5, 2024 - Python
Base Scipion plugin defining objects and protocols for CHEMoinformatics
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
lindemann is a python package to calculate the Lindemann index of a lammps trajectory
Calculation and visualization of molecular networks based on t-SNE algorithm
Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.
Scipion-chem plugin for Durrant Lab software
🧪DrugHunter - a web-based application for predicting the pharmacological activity of new drugs
Comparative In Silico Analysis of CNS-Active Molecules Targeting the Blood–Brain Barrier Choline Transporter for Alzheimer's Disease Therapy: A Case Study
A Knowledge Graph of Common Chemical Names to their Molecular Definition
Declarative creation of composable visualization for Python (Complex heatmap, Upset plot, Oncoprint and more~)
Tutoriais sobre Python, Aprendizado de Máquina e Quiminformática (em português)
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
Chemical representation learning paper in Digital Discovery
Deep learning in smiles win / loss evaluation.
Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.
chemical viewer
MolEnc: a molecular encoder using rdkit and OCaml.
Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular docking
3D pharmacophore signatures and fingerprints
Add a description, image, and links to the chemoinformatics topic page so that developers can more easily learn about it.
To associate your repository with the chemoinformatics topic, visit your repo's landing page and select "manage topics."