Selection language for RDKit
☆17Mar 20, 2026Updated 4 months ago
Alternatives and similar repositories for rdsl
Users that are interested in rdsl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆18May 1, 2026Updated 3 months ago
- Schrödinger Sketcher☆38Updated this week
- A library to align rigid molecules and clusters☆13Jul 10, 2026Updated 3 weeks ago
- LillyMol Public Code☆17Updated this week
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆19Jul 19, 2026Updated 2 weeks 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.
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated 2 years ago
- ☆83Updated this week
- ☆14Sep 18, 2023Updated 2 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- An all-in-a-box Drug Discovery AI agent tool☆17Feb 22, 2026Updated 5 months ago
- ANNalog package☆23Jul 12, 2026Updated 3 weeks ago
- Cookiecutter for setting up python projects with uv that just work☆29Updated this week
- Cookiecutter for setting up python projects with pixi that just work☆36Updated this week
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆29Jul 20, 2026Updated 2 weeks 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.
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 3 months ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- Repository for Q and Q-FEP modules☆27Updated this week
- Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.☆74Feb 1, 2024Updated 2 years ago
- Molecular filtering for drug discovery.☆75May 19, 2025Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- ☆17Jul 7, 2024Updated 2 years ago
- Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.☆20Updated this week
- ☆19Feb 27, 2026Updated 5 months ago
- 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.
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Jan 11, 2026Updated 6 months ago
- MAGPIE☆17May 5, 2024Updated 2 years ago
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆34Jun 29, 2026Updated last month
- Longxing Cao's Contact Molecular Surface without pyrosetta☆15May 24, 2026Updated 2 months ago
- ☆55Sep 19, 2025Updated 10 months ago
- protein structure prediction with precision☆29May 14, 2024Updated 2 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆37Apr 23, 2026Updated 3 months ago
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆15Jun 30, 2026Updated last month
- ☆12Jan 8, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A collection of PyMOL plugins to visualize atomic bonds.☆22Sep 2, 2020Updated 5 years ago
- A Python wrapper for te spectroscopy program PGopher☆14Oct 19, 2023Updated 2 years ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆20Apr 15, 2026Updated 3 months ago
- MCP server that enables language models to interact with RDKit through natural language☆42May 4, 2026Updated 3 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆39Jul 15, 2026Updated 3 weeks ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆57Updated this week
- A knowledge-based method for determining small molecule binding "hotspots".☆43May 3, 2024Updated 2 years ago