Tool for the canonicalization of Polymer SMILES (P🙂) strings
☆34Sep 3, 2024Updated last year
Alternatives and similar repositories for canonicalize_psmiles
Users that are interested in canonicalize_psmiles are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆14Sep 4, 2025Updated 9 months ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆35Jun 10, 2026Updated last week
- POINT2 Database -- POlymer INformatics Training and Testing Database based on PI1M☆30Mar 10, 2026Updated 3 months ago
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆26Jul 29, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆50Oct 12, 2022Updated 3 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.
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆92Nov 17, 2023Updated 2 years ago
- Domain Agnostic Fourier Neural Operators (DAFNO)☆20Sep 3, 2024Updated last year
- A benchmark dataset for polymer informatics.☆100May 31, 2021Updated 5 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated last year
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Jun 19, 2023Updated 3 years ago
- Polymer property prediction with GNNs and deep set learning.☆32May 31, 2023Updated 3 years ago
- rule-based virtual polymer library generator☆54Dec 23, 2025Updated 5 months ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- The repository for the generative pretrained model on polymer generation☆19Mar 20, 2026Updated 3 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆27Feb 5, 2024Updated 2 years ago
- Unified machine learning model for predicting polymer properties through human language instructions☆32May 6, 2025Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆50Jul 5, 2024Updated last year
- Molecular simulation toolkit☆20Jun 6, 2026Updated 2 weeks ago
- ☆17Oct 29, 2025Updated 7 months ago
- A Python library for prediction of polymeric material properties.☆24May 6, 2022Updated 4 years ago
- ChemLG is a smart and massive parallel molecular library generator for chemical and materials sciences.☆21Oct 16, 2020Updated 5 years ago
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated 2 years ago
- Just a Streamlit app to generate scientific review with Deep Learning, Neuronal Network and AI☆14Sep 18, 2025Updated 9 months 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.
- Generator of SMILES string from bigSMILES with extension☆36May 15, 2025Updated last year
- ☆36Jul 18, 2025Updated 11 months ago
- ☆25Sep 3, 2024Updated last year
- ☆21Feb 16, 2024Updated 2 years ago
- ☆41Updated this week
- Computational chemistry benchmark data sets for non-covalent interactions☆29Jan 13, 2025Updated last year
- ☆11Dec 20, 2023Updated 2 years ago
- xyz2mol for transition metal complexes.☆20Feb 6, 2026Updated 4 months ago
- Code for DBellQuant☆35Jan 30, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆16Updated this week
- ☆48Jul 6, 2023Updated 2 years ago
- A basic DNN tutorial in PyTorch, for persons without a background in Linux, Python, or remote servers☆10Apr 2, 2020Updated 6 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆45Nov 17, 2025Updated 7 months ago