Python Molecule Resources

A chemical analysis of lipophilicity & molecule drawings including a bit of ML analysis. This is a simple project that includes two Jupyter files (one

GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation [OpenReview] [arXiv] [Code] The official implementation of GeoDiff: A Geome

Mol Viewer This is a simple package wrapping py3dmol for a single command visualization of a RDKit molecule and its conformations (embed as Conformer

molplotly Plotly scatterplots which show molecule images on hovering over the datapoints! Required packages: pandas rdkit jupyter_dash ➡️ See example.

Extracting atomic fingerprints from molecules using pretrained Graph Neural Network models (GROVER).

asciiMOL A basic molecule viewer written in Python, using curses; Thus, meant for linux terminals. This is an alpha version, featuring: Opening defaul

pymbar Python implementation of the multistate Bennett acceptance ratio (MBAR) method for estimating expectations and free energy differences from equ

👀 mols2grid mols2grid is an interactive chemical viewer for 2D structures of small molecules, based on RDKit. ➡️ Try the demo notebook on Google Cola

English | 简体中文 Latest News 2021.10.25 Paper "Docking-based Virtual Screening with Multi-Task Learning" is accepted by BIBM 2021. 2021.07.29 PaddleHeli

Batoms is a Python package for editing and rendering atoms and molecules objects using blender. A Python interface that allows for automating workflows.

Explaining why that molecule exmol is a package to explain black-box predictions of molecules. The package uses model agnostic explanations to help us

Evidential Deep Learning for Guided Molecular Property Prediction and Discovery Ava Soleimany*, Alexander Amini*, Samuel Goldman*, Daniela Rus, Sangee

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

We envision models that are pre-trained on a vast range of domain-relevant tasks to become key for molecule property prediction. This repository aims to give easy access to state-of-the-art pre-trained models.

Datamol is a python library to work with molecules. It's a layer built on top of RDKit and aims to be as light as possible.

Datamol is a python library to work with molecules. It's a layer built on top of RDKit and aims to be as light as possible.

MOSAIC: A modular single-molecule analysis interface MOSAIC is a single molecule analysis toolbox that automatically decodes multi-state nanopore data