An implementation of the CSMILES conformer line input system.
☆14Jul 11, 2025Updated last year
Alternatives and similar repositories for csmiles
Users that are interested in csmiles are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Oct 9, 2024Updated 2 years ago
- Alchemical Free Energy Calculations with Grand Canonical Ensemble☆24May 2, 2026Updated 6 months ago
- ☆19Aug 18, 2026Updated 2 months ago
- Demo plugin for PyMOL with PyQt☆12Jun 14, 2019Updated 7 years ago
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆12Apr 29, 2026Updated 6 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Cheminformatic extension for SQLAlchemy☆18Aug 9, 2026Updated 3 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- Code for optimizing the GōMartini force field to reproduce atomistic ensembles using a perturbation based approach☆15Oct 26, 2025Updated last year
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 8 months ago
- ☆13May 15, 2024Updated 2 years ago
- A potential solution to the early-stage small molecule hit identification☆17May 28, 2026Updated 5 months ago
- ☆20Feb 27, 2026Updated 8 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Predicting water moelcule placements on protein surfaces using flow matching conditioned on learned protein structure embeddings.☆18Sep 17, 2026Updated last month
- ☆15Dec 4, 2023Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 3 years ago
- ☆100Aug 23, 2024Updated 2 years ago
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆23Updated this week
- Tools to add restraints to FEP runs. Includes a workflow to determine reference structures and restraint widths from plain MD simulations…☆13Oct 30, 2026Updated last week
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆282Updated this week
- ☆68Nov 28, 2023Updated 2 years ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 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.
- ☆17Jun 27, 2026Updated 4 months ago
- ☆14Oct 10, 2024Updated 2 years ago
- Pure-Rust cheminformatics toolkit and RDKit-compatible alternative for SMILES/SMARTS, SDF, fingerprints, substructure search, ETKDG, UFF/…☆35Updated this week
- Official Implementation of RXNEmb☆10Mar 20, 2026Updated 7 months ago
- Build applications for Human and AI.☆11Oct 15, 2026Updated 3 weeks ago
- ExplainBind: Explainable Physicochemical Determinants of Protein–Ligand Binding via Non-Covalent Interactions☆14Mar 6, 2026Updated 8 months ago
- Times Square Sampling☆14Feb 24, 2023Updated 3 years ago
- Serializing molecule 3D structures☆14Nov 27, 2024Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Claude AI plugin for PyMOL to control PyMOL with plain English☆17May 21, 2026Updated 5 months ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆42Oct 22, 2026Updated 2 weeks ago
- Code for GP-MoLFormer + pair-tuning☆19Sep 18, 2025Updated last year
- PocketMaster is a flexible and automated tool for analyzing, clustering, and visualizing protein binding sites. It allows you to quickly …☆19Feb 22, 2026Updated 8 months ago
- Fork of DiffDock designed for fine tuning.☆13Oct 26, 2025Updated last year
- Implementation of Energy Based Clustering☆11Jul 20, 2023Updated 3 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 11 months ago
Are these results useful?