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molecular-structures
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Working with molecular structures in pandas DataFrames
WebGL protein viewer
Image-processing software for cryo-electron microscopy
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
macromolecular crystallography library and utilities
ATOMICA: Learning Universal Representations of Intermolecular Interactions
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Official implementation of pre-training via denoising for TorchMD-NET
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
Analysis of non-covalent interactions in MD trajectories
Web Interface for ChEMBL @ EMBL-EBI
The architector python package - for 3D metal complex design. C22085
A cross-platform application for visualization of molecular databases.
A collection of molecular optimisers and property calculators for use with stk.
React wrapper for ngl
A lightweight, 3D molecular viewer for JavaScript and PureScript applications.