6 Repositories
Latest Python Libraries
🧪 Panel-Chemistry - exploratory data analysis and build powerful data and viz tools within the domain of Chemistry using Python and HoloViz Panel.
🧪📈 🐍. 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 a
97 Dec 08, 2022
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Evidential Deep Learning for Guided Molecular Property Prediction and Discovery Ava Soleimany*, Alexander Amini*, Samuel Goldman*, Daniela Rus, Sangee
75 Dec 15, 2022
Datamol is a python library to work with molecules.
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.
276 Dec 19, 2022
Datamol is a python library to work with molecules
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.
276 Dec 19, 2022
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation [OpenReview] [arXiv] [Code] The official implementation of GeoDiff: A Geome
155 Dec 26, 2022
Python module for drawing and rendering beautiful atoms and molecules using Blender.
Batoms is a Python package for editing and rendering atoms and molecules objects using blender. A Python interface that allows for automating workflows.
1 Jul 06, 2022