SMILES Pair Encoding: A data-driven substructure representation of chemicals
☆220Apr 11, 2023Updated 2 years ago
Alternatives and similar repositories for SmilesPE
Users that are interested in SmilesPE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 3 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆488Oct 27, 2024Updated last year
- ☆44Aug 28, 2022Updated 3 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆145May 24, 2021Updated 4 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆84Feb 11, 2026Updated last month
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 9 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- ☆49Oct 8, 2020Updated 5 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21Mar 10, 2026Updated 2 weeks ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆836May 17, 2025Updated 10 months ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆356Dec 22, 2022Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆204Aug 12, 2021Updated 4 years ago
- Python wrapper for the IBM RXN for Chemistry API☆238Dec 10, 2025Updated 3 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆427Jun 28, 2022Updated 3 years ago
- 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.
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆961Jul 8, 2024Updated last year
- ☆286Feb 11, 2026Updated last month
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆208Feb 15, 2025Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 3 years ago
- ☆419Apr 18, 2022Updated 3 years ago
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 5 years ago
- 3D molecular fingerprints☆141Feb 4, 2025Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆319Nov 4, 2023Updated 2 years ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆739Nov 26, 2023Updated 2 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated 2 weeks ago
- Atom-in-SMILES tokenizer for SMILES strings.☆42Jul 29, 2024Updated last year
- Molecular MHFP fingerprints for cheminformatics applications☆97Feb 16, 2023Updated 3 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- GEOM: Energy-annotated molecular conformations☆244Apr 24, 2022Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Official repository for multitask deep learning models.☆19Dec 8, 2020Updated 5 years ago
- Explainer for black box models that predict molecule properties☆348May 8, 2025Updated 10 months ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 7 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆362Feb 13, 2026Updated last month
- ☆24Sep 26, 2022Updated 3 years ago
- A python package for chemical space visualization.☆153Dec 17, 2024Updated last year
- Given an image of a molecule create a smiles or mol represenatation.☆25May 28, 2021Updated 4 years ago