”molecular-structures“ 的搜索结果

Working with molecular structures in pandas DataFrames

Jupyter widget to interactively view molecular structures and trajectories

Autoencoder network for learning a continuous representation of molecular structures.

Molecular structure optimizer

Describe and apply transformation on molecular structures and topologies

Fusion models for Atomic and molecular STructures (FAST)

Calculation of interatomic interactions in molecular structures

G-SchNet - a generative model for 3d molecular structures

Calculation of interatomic interactions in molecular structures

Computes a molecular graph for protein structures.

Source code for our paper "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"

Modeling molecular ensembles with scalable data structures and parallel computing

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

Applies linear transformation to molecular structures and writes them to a PDB file

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Differentiable, Hardware Accelerated, Molecular Dynamics

3D Molecular Viewer

Molecular simulation in Julia

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

Molecular dynamics simulation software

MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning

Search, molecular modeling and molecular docking of peptides.

Graphics Processing Units Molecular Dynamics

WebGL accelerated JavaScript molecular graphics library

Classical molecular simulation code