☆11Mar 31, 2023Updated 2 years ago
Alternatives and similar repositories for polyga
Users that are interested in polyga are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12May 13, 2022Updated 3 years ago
- Graph Learning over Macromolecule Representations☆24Dec 31, 2022Updated 3 years ago
- ☆35Jul 18, 2025Updated 8 months ago
- Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.☆25May 9, 2024Updated last year
- A Python library for prediction of polymeric material properties.☆23May 6, 2022Updated 3 years ago
- ☆16Oct 29, 2025Updated 4 months ago
- 偏微分方程数值解法相关算法: PDE fun Finite difference method Finite element difference method Calculus of differences Two dimensional heat conduction …☆19Aug 18, 2023Updated 2 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆15Jan 22, 2019Updated 7 years ago
- Detection, colocalization, and quantification of spots / puncta☆16Mar 22, 2023Updated 3 years ago
- Polymer property prediction with GNNs and deep set learning.☆30May 31, 2023Updated 2 years ago
- Notebook tutorials for MolecularGraph.jl☆11Jun 22, 2025Updated 9 months ago
- ☆12Aug 3, 2023Updated 2 years ago
- ☆37Sep 21, 2025Updated 6 months ago
- Example of using JupyterHub with JupyterLab RTC☆11Dec 17, 2021Updated 4 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- Intelligent automation tool for Tavily API Key acquisition☆51Aug 19, 2025Updated 7 months ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆15Jan 2, 2022Updated 4 years ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 2 years ago
- Biobb_amber is a BioBB category for AMBER MD package.☆14Updated this week
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- Brief tutorial for using Snakemake to create and submit jobs on a HPC cluster.☆15Mar 22, 2022Updated 4 years ago
- Source code for "Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome inter…☆13Jun 17, 2022Updated 3 years ago
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 5 years ago
- Computational tools for simulation of high-entropy alloy surfaces☆18Jun 17, 2025Updated 9 months ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- Algorithm for identifying hydrogen bond networks in CG proteins to implement Go-like Martini 3 models☆16Oct 25, 2024Updated last year
- Coarse grain to atomistic molecular coordinate and topology converter☆16Mar 13, 2025Updated last year
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆49Oct 12, 2022Updated 3 years ago
- An implementation of Delaney's ESOL method using the RDKit☆62Sep 6, 2018Updated 7 years ago
- rule-based virtual polymer library generator☆48Dec 23, 2025Updated 3 months ago
- ☆10Dec 20, 2023Updated 2 years ago
- Molecular Set Representation Learning☆51Jul 16, 2025Updated 8 months ago
- Practical Cheminformatics Blog Posts☆70Feb 10, 2026Updated last month
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆13May 1, 2025Updated 10 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆137Aug 5, 2022Updated 3 years ago