Python3 translation of AutoDockTools

Graphormer is a general-purpose deep learning backbone for molecular modeling.

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

Neurips 2025. Official PyTorch implementation for the paper 'Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings'.

repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

CReM: chemically reasonable mutations framework

A universal structure-directed lead optimization

AutoDock Vina

PIGNet source code

Official Repository for the Uni-Mol Series Methods

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

Open source code for AlphaFold 2.

Python learning

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A mod to make and play Terraria mods. Supports Terraria 1.4 (and earlier) installations

A Python Package for Protein Dynamics Analysis

Installable VMD as a python module

Uni-Dock: a GPU-accelerated molecular docking program

Statistical data visualization in Python