Working with molecular structures in pandas DataFrames
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
ATOMICA: Learning Universal Representations of Intermolecular Interactions
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Official implementation of pre-training via denoising for TorchMD-NET
The architector python package - for 3D metal complex design. C22085
Analysis of non-covalent interactions in MD trajectories
🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
A collection of molecular optimisers and property calculators for use with stk.
Script to facilitate the making of horizontal scripts
Molecular Visualization powered by Plotly
Predict scalar coupling in molecules
Molecular viewer [Work in progress]
UCSF Chimera extension to explore and analyze GaudiMM & GOLD solutions
SubFormer-Spec: Implementation of the graph Spectral token with SubFormer architecture
POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.
A set of tools for the acquisition and analysis of biological data.
Construct atomistic (AA) model from Three-Interaction-Site (TIS) coarse-grained model of RNA/DNA
Folder containing the analysis code in C++/Python in MARTINI or SDK
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