Coarse-Grained SMILES (CGsmiles) A Versatile Line Notation for Molecular Representations Across Multiple Resolutions
☆19Oct 2, 2026Updated 3 weeks ago
Alternatives and similar repositories for CGsmiles
Users that are interested in CGsmiles are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated bonded parameters for Martini 3☆28Jul 20, 2025Updated last year
- ☆12Jan 1, 2019Updated 7 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆26Oct 19, 2026Updated last week
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 4 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆32Jan 21, 2026Updated 9 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆26Updated this week
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- TS2CG version 2☆29Apr 18, 2026Updated 6 months ago
- Field-theoretic simulation and random phase approximation Python codes for polyampholyte phase-separation☆14Jul 23, 2024Updated 2 years ago
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆34Nov 5, 2025Updated 11 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆203Oct 22, 2026Updated last week
- Build coarse-grained mapping for molecules from a web-GUI☆20Sep 10, 2021Updated 5 years ago
- Python3 script extracting geometry from Gaussian output file☆12Nov 15, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Python library for constructing polymer topologies and coordinates☆24Sep 23, 2025Updated last year
- ☆68Oct 20, 2026Updated last week
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 5 years ago
- Tools for polymer molecular dynamics simulations☆18Aug 28, 2026Updated 2 months ago
- Coarse grain to atomistic molecular coordinate and topology converter☆16Mar 13, 2025Updated last year
- A platform for setting up high throughput polymer electrolyte MD simulations.☆24Oct 15, 2026Updated 2 weeks ago
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- ☆28Jan 20, 2022Updated 4 years ago
- Main code repository for FATSLiM☆23Feb 13, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Builder for molecular systems☆17Feb 3, 2026Updated 8 months ago
- STable AutoCorrelation Integral Estimator for time-correlated data☆20Oct 12, 2026Updated 2 weeks ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆26Updated this week
- ☆10Sep 22, 2025Updated last year
- Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)☆10Aug 23, 2019Updated 7 years ago
- A HOOMD-blue component for soft matter simulations.☆27Oct 19, 2026Updated last week
- Python program for modelling and simulating polymers.☆46Jul 6, 2026Updated 3 months ago
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆20Sep 17, 2026Updated last month
- Map atomistic trajectories to CG Martini level fast and compute interactions☆17Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆49Aug 19, 2024Updated 2 years ago
- Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.☆16Dec 20, 2022Updated 3 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆12Oct 8, 2021Updated 5 years ago
- Python Suite for Advanced General Ensemble Simulations☆109Oct 5, 2026Updated 3 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆94Feb 24, 2023Updated 3 years ago
- Tool for generating MARTINI Polymer itps and structures☆17Aug 1, 2020Updated 6 years ago
- Library for computing anisotropy extension to SOAP descriptors☆13Aug 5, 2026Updated 2 months ago