molecular-structures | Topic | Ecosyste.ms: Repos

Topic: "molecular-structures"

BioPandas/biopandas

Working with molecular structures in pandas DataFrames

Language: Python - Size: 22.3 MB - Last synced at: 7 days ago - Pushed at: 9 months ago - Stars: 727 - Forks: 120

nglviewer/ngl

WebGL protein viewer

Language: TypeScript - Size: 529 MB - Last synced at: 3 days ago - Pushed at: 26 days ago - Stars: 689 - Forks: 173

3dem/relion

Image-processing software for cryo-electron microscopy

Language: C++ - Size: 58.2 MB - Last synced at: 2 months ago - Pushed at: 3 months ago - Stars: 465 - Forks: 205

lightdock/lightdock

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

Language: Python - Size: 93.3 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 332 - Forks: 46

rdk/p2rank

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

Language: Groovy - Size: 675 MB - Last synced at: 28 days ago - Pushed at: about 1 month ago - Stars: 304 - Forks: 37

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.

Language: Python - Size: 44.8 MB - Last synced at: 5 days ago - Pushed at: 6 months ago - Stars: 261 - Forks: 51

project-gemmi/gemmi

macromolecular crystallography library and utilities

Language: C++ - Size: 9.98 MB - Last synced at: 7 days ago - Pushed at: 16 days ago - Stars: 260 - Forks: 47

mims-harvard/ATOMICA

ATOMICA: Learning Universal Representations of Intermolecular Interactions

Language: Python - Size: 13.9 MB - Last synced at: 22 days ago - Pushed at: 23 days ago - Stars: 109 - Forks: 10

isayev/ANI1_dataset

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

Language: Python - Size: 2.62 MB - Last synced at: 26 days ago - Pushed at: almost 3 years ago - Stars: 97 - Forks: 18

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)

Language: Java - Size: 44.6 MB - Last synced at: 10 months ago - Pushed at: 11 months ago - Stars: 78 - Forks: 17

aksub99/molecular-vae

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

Language: Jupyter Notebook - Size: 2.92 MB - Last synced at: about 1 month ago - Pushed at: about 4 years ago - Stars: 65 - Forks: 16

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

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

Language: Python - Size: 177 KB - Last synced at: about 2 months ago - Pushed at: over 3 years ago - Stars: 55 - Forks: 7

maxscheurer/pycontact

Analysis of non-covalent interactions in MD trajectories

Language: Python - Size: 53 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 51 - Forks: 11

chembl/GLaDOS

Web Interface for ChEMBL @ EMBL-EBI

Language: JavaScript - Size: 43.5 MB - Last synced at: 5 months ago - Pushed at: about 3 years ago - Stars: 46 - Forks: 6

lanl/Architector

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

Language: Python - Size: 14.1 MB - Last synced at: about 21 hours ago - Pushed at: about 22 hours ago - Stars: 45 - Forks: 8

lukasturcani/stk-vis

A cross-platform application for visualization of molecular databases.

Language: PureScript - Size: 2.3 MB - Last synced at: about 1 month ago - Pushed at: about 2 years ago - Stars: 33 - Forks: 4

JelfsMaterialsGroup/stko

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

Language: Python - Size: 36.9 MB - Last synced at: 6 days ago - Pushed at: 2 months ago - Stars: 23 - Forks: 9

gky360/react-ngl

React wrapper for ngl

Language: TypeScript - Size: 5.03 MB - Last synced at: 13 days ago - Pushed at: about 2 years ago - Stars: 23 - Forks: 11

lukasturcani/mol-draw

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

Language: PureScript - Size: 1.7 MB - Last synced at: 9 days ago - Pushed at: about 2 years ago - Stars: 21 - Forks: 2

Jonas-Verhellen/Bayesian-Illumination

Bayesian Illumination is an accelerated generative model for optimization of small molecules.

Language: Jupyter Notebook - Size: 127 MB - Last synced at: 16 days ago - Pushed at: 16 days ago - Stars: 16 - Forks: 0

MooersLab/EasyPyMOL

Script to facilitate the making of horizontal scripts

Language: Python - Size: 646 KB - Last synced at: 3 days ago - Pushed at: 12 months ago - Stars: 16 - Forks: 19

VHchavez/moly

Molecular Visualization powered by Plotly

Language: Python - Size: 1.59 MB - Last synced at: 10 days ago - Pushed at: over 2 years ago - Stars: 16 - Forks: 4

giotto-ai/molecule_bond_prediction

Predict scalar coupling in molecules

Language: Python - Size: 5.68 MB - Last synced at: about 1 month ago - Pushed at: about 4 years ago - Stars: 15 - Forks: 5

demianriccardi/p5-HackaMol

Object-Oriented Perl 5, Moose Library for Molecular Hacking

Language: Perl - Size: 2.39 MB - Last synced at: 11 months ago - Pushed at: about 3 years ago - Stars: 12 - Forks: 6

FausticSun/DeepPL

Predicting Protein – Ligand Interaction by using Deep Learning Models

Language: Jupyter Notebook - Size: 7.77 MB - Last synced at: about 1 year ago - Pushed at: over 6 years ago - Stars: 11 - Forks: 1

duboviy/pymolecule

:atom: Molecular viewer [Work in progress]

Language: Python - Size: 41 KB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 9 - Forks: 3

fatipardo/PDBCleanV2

PDBClean helps create a curated ensemble of molecular structures

Language: Jupyter Notebook - Size: 4.05 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 6 - Forks: 0

samuelrsilva/pdb2stl

Conversion of Protein Data Bank (PDB) structures for 3D printing

Language: C - Size: 99.6 KB - Last synced at: almost 2 years ago - Pushed at: almost 6 years ago - Stars: 6 - Forks: 4

insilichem/gaudiview

UCSF Chimera extension to explore and analyze GaudiMM & GOLD solutions

Language: Python - Size: 288 KB - Last synced at: 16 days ago - Pushed at: over 3 years ago - Stars: 5 - Forks: 2

zpengmei/SubFormer-Spec

SubFormer-Spec: Implementation of the graph Spectral token with SubFormer architecture

Language: Python - Size: 25.3 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 4 - Forks: 0

mindleaving/genome-tools

Tools for exploration and analysis of biochemical data like genomics and proteins

Language: C# - Size: 905 KB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 4 - Forks: 2

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.

Language: Python - Size: 1.97 MB - Last synced at: about 23 hours ago - Pushed at: 1 day ago - Stars: 3 - Forks: 0

Erastova-group/Biochar_MolecularModels

Molecular models of woody biochars at HTT 400C, 600C and 800C; and a collection of experimental property datasets for woody biochars

Language: Jupyter Notebook - Size: 28.5 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 0

Guillawme/chimerax-viz

Visualizations of macromolecular structures with UCSF ChimeraX

Language: Jupyter Notebook - Size: 310 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 1

agiani99/KNIME_Screen

Collection scripts and workflows for data analysis on screening

Language: R - Size: 9.54 MB - Last synced at: about 2 years ago - Pushed at: about 5 years ago - Stars: 3 - Forks: 1

janeymunoz/bioinformatics

A set of tools for the acquisition and analysis of biological data.

Language: Python - Size: 29.3 KB - Last synced at: about 2 years ago - Pushed at: almost 7 years ago - Stars: 3 - Forks: 0

mariusmihasan/3DP-Jmol

3DP-JMol is a Jmol-based script that automatically generates 3D printable molecular models from structural data.

Size: 324 KB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 2 - Forks: 0

stcmz/mccs-toolchain

This repository contains all in-house command-line tools served in the MCCS protocol.

Size: 15.6 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 0

santuchal/ADMET_calculations

ADMET calculations from different research paper and a goal to make it memory efficent with ML implementations.

Size: 7.81 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 0

naotohori/TIS2AA

Construct atomistic (AA) model from Three-Interaction-Site (TIS) coarse-grained model of RNA/DNA

Language: Python - Size: 3.29 MB - Last synced at: 5 months ago - Pushed at: almost 3 years ago - Stars: 2 - Forks: 1

bbrighttaer/imagopy

A python wrapper for Imago OCR

Language: C++ - Size: 354 KB - Last synced at: about 2 years ago - Pushed at: about 6 years ago - Stars: 2 - Forks: 4

Guillawme/chimerax-config

My configuration for UCSF ChimeraX

Size: 14.6 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0

intelsp/VELA

Origin of LIFE Research Project.

Size: 16.6 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0

MDSYN2019/PythonMDScripts

Folder containing the analysis code in C++/Python in MARTINI or SDK

Language: Python - Size: 127 MB - Last synced at: about 1 month ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 1

stardustcafe/molecularstats

Simple Package to calculate Molecular Weight of Compound with Brackets and Numbers.

Language: Python - Size: 42 KB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

skignatov/globus

Size: 13.9 MB - Last synced at: 8 months ago - Pushed at: almost 5 years ago - Stars: 1 - Forks: 0

stacs-srg/msp

MSP - Molecular Structure Predictor

Language: JavaScript - Size: 12.3 MB - Last synced at: about 1 year ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 1

JPatrickBrian/Redstone-Engineering

Open source molecular dynamics analysis tools for GROMACS

Language: Shell - Size: 94.4 MB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 0

NU-CUCIS/SINet

A Transfer Learning Framework for Organic Solar Cell Prediction using Multi Input Single Output Neural Networks

Language: Jupyter Notebook - Size: 5.35 MB - Last synced at: almost 2 years ago - Pushed at: over 5 years ago - Stars: 1 - Forks: 3

marcocolangelo/MSSGAT Fork of leaves520/MSSGAT

Molecular substructure graph attention network for molecular property identification in drug discovery. This is the starting point for my thesis project and is the fork of a repository from the paper https://doi.org/10.1016/j.patcog.2022.108659

Language: Python - Size: 101 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0