#

molecular-structures

Here are 59 public repositories matching this topic...

BioPandas / biopandas

Working with molecular structures in pandas DataFrames

bioinformatics pdb molecular-structures pandas-dataframe protein-structure molecule computational-biology drug-discovery molecules mol2 pdb-files

Updated Aug 1, 2024
Python

nglviewer / ngl

WebGL protein viewer

javascript webgl molecular-structures web-application molecular-graphics scientific-visualization

Updated Sep 26, 2024
TypeScript

3dem / relion

Image-processing software for cryo-electron microscopy

Updated Nov 24, 2024
C++

lightdock

lightdock / lightdock

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

bioinformatics chemistry structural-biology molecular-structures protein-structure artificial-intelligence dna protein proteomics docking peptides molecular-biology protein-design protein-protein-interaction swarm-intelligence structural-bioinformatics protein-dna-interactions bioinformatics-tool glowworm-swarm-optimization protein-docking

Updated Jan 16, 2024
Python

p2rank

rdk / p2rank

P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.

Updated Nov 14, 2024
Groovy

stk

lukasturcani / stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

chemistry cheminformatics molecular-structures computational-chemistry reactions materials-science molecular-evolution computational-science molecular-modeling materials-screening materials-discoveries materials-design

Updated Nov 20, 2024
Python

project-gemmi / gemmi

macromolecular crystallography library and utilities

structural-biology molecular-structures protein-structure crystallography cif ccp4 mmcif pdb-files mtz

Updated Nov 22, 2024
C++

isayev / ANI1_dataset

A data set of 20 million calculated off-equilibrium conformations for organic molecules

machine-learning chemistry cheminformatics molecular-structures opendata molecular-modeling

Updated Aug 8, 2022
Python

sirius-ms / sirius

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)

java science bioinformatics cheminformatics molecular-structures sirius metabolomics mass-spectrometry ms-data denovo molecular-formulas ms-spectra structure-elucidation fragmentation-trees csi-fingerid fingerid isotope-pattern mass-spectra

Updated Oct 28, 2024
Java

shehzaidi / pre-training-via-denoising

Official implementation of pre-training via denoising for TorchMD-NET

deep-learning molecular-structures pytorch denoising-autoencoders denoising graph-neural-networks pre-training score-matching molecular-property-prediction

Updated Mar 2, 2023
Python

aksub99 / molecular-vae

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

python machine-learning natural-language-processing deep-learning chemistry cheminformatics molecular-structures jupyter-notebook pytorch drug-discovery materials-science materials-informatics variational-autoencoder

Updated Mar 31, 2021
Jupyter Notebook

affjljoo3581 / Samsung-AI-Challenge-for-Scientific-Discovery

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

competition deep-learning molecular-structures pytorch transformer samsung pubchem molecular dacon pytorch-lightning wandb deberta molecular-property-prediction pubchemqc

Updated Nov 12, 2021
Python

maxscheurer / pycontact

Analysis of non-covalent interactions in MD trajectories

python bioinformatics chemistry analysis simulation toolkit dynamics molecular-structures molecular-dynamics computational-biology qt5 biochemistry interactions biophysics

Updated May 15, 2023
Python

chembl / GLaDOS

Web Interface for ChEMBL @ EMBL-EBI

chemistry cheminformatics molecular-structures webapp drug-discovery chemoinformatics chembl drug-targets

Updated Apr 22, 2022
JavaScript

lanl / Architector

The architector python package - for 3D metal complex design. C22085

molecular-structures computational-chemistry molecular-simulation d-block actinides lanthanides rare-earth-elements

Updated Nov 14, 2024
Python

lukasturcani / stk-vis

A cross-platform application for visualization of molecular databases.

visualization database mongodb chemistry cheminformatics molecular-structures data-visualization molecules molecular-modeling

Updated Mar 5, 2023
PureScript

JelfsMaterialsGroup / stko

A collection of molecular optimisers and property calculators for use with stk.

material-design chemistry cheminformatics molecular-structures computational-chemistry molecular-modeling structure-optimization cheminformatics-and-compchem

Updated Nov 15, 2024
Python

gky360 / react-ngl

React wrapper for ngl

react webgl molecular-structures web-application molecular-graphics scientific-visualization ngl

Updated Mar 6, 2023
TypeScript

lukasturcani / mol-draw

A lightweight, 3D molecular viewer for JavaScript and PureScript applications.

visualization chemistry molecular-structures molecular-graphics molecular-modeling

Updated Mar 5, 2023
PureScript

VHchavez / moly

Molecular Visualization powered by Plotly

jupyter molecular-structures plotly

Updated Aug 28, 2022
Python

Improve this page

Add a description, image, and links to the molecular-structures topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the molecular-structures topic, visit your repo's landing page and select "manage topics."