Atom-in-SMILES tokenizer for SMILES strings.
☆45Jul 29, 2024Updated 2 years ago
Alternatives and similar repositories for atom-in-SMILES
Users that are interested in atom-in-SMILES are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A quantitative benchmark and analysis of molecular large language models.☆20Jun 3, 2025Updated last year
- ☆32Nov 15, 2022Updated 3 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆99Feb 16, 2023Updated 3 years ago
- ☆24Jul 25, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆125May 1, 2023Updated 3 years ago
- ☆20Feb 5, 2024Updated 2 years ago
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated last year
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated 2 years ago
- ☆25Dec 17, 2025Updated 10 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 years ago
- Tool for mining structure-property relationships from chemical datasets☆16May 5, 2026Updated 5 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆12Jan 21, 2019Updated 7 years ago
- ☆16Apr 16, 2024Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Jul 1, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- ☆30Mar 20, 2026Updated 6 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆94Aug 5, 2024Updated 2 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- ☆10Mar 27, 2025Updated last year
- ☆42Nov 10, 2020Updated 5 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- ☆55Aug 7, 2026Updated 2 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆26Feb 9, 2022Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated last year