Selection language for RDKit
☆17Mar 20, 2026Updated 7 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:
- ☆19May 1, 2026Updated 5 months ago
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 5 months ago
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Oct 16, 2026Updated last week
- converting 3d molecular representations to 2d☆14Sep 10, 2026Updated last month
- Scripts for protonating proteins and ligands☆19Sep 21, 2026Updated last month
- 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.
- Fork of open-source PyMOL molecular visualization system refactored to run in MacOS/iOS using Metal.☆39Updated this week
- macOS desktop app and Quick Look extension for molecular previews: Mol* 3D, xyzrender SVG, and RDKit grids.☆70Updated this week
- Schrödinger Sketcher☆43Updated this week
- ☆18Apr 17, 2025Updated last year
- ☆32Oct 20, 2026Updated last week
- Local-first molecular modeling, WebGPU simulation, and conformer exploration in the browser☆28Sep 25, 2026Updated last month
- A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.☆31Updated this week
- LillyMol Public Code☆18Updated this week
- Torsion profile calculation and analysis made easy! Get quick access to various methods.☆13Dec 19, 2025Updated 10 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.
- The Modular and Open-source Implicit Solvation Toolkit (MOIST): smooth, differentiable molecular cavities, efficient PCMs, pressure (GOST…☆27Updated this week
- Molecular dynamics simulation skills for AI agents☆17Updated this week
- Official Code Repo for LinkLlama☆15Oct 12, 2026Updated 2 weeks ago
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆22Updated this week
- A library to align rigid molecules and clusters☆13Oct 16, 2026Updated last week
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 2024Updated last year
- AdaptiveFlow for Virtual Screening (AFVS)☆19Jul 19, 2026Updated 3 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆43May 3, 2024Updated 2 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.
- 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
- ☆97Oct 10, 2026Updated 2 weeks ago
- Smooth 3D molecular descriptors from foundational ML interatomic potentials☆19Oct 6, 2026Updated 3 weeks ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated last year
- ☆14Sep 18, 2023Updated 3 years ago
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- ANNalog package☆28Aug 27, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Similarity pruning engine for conformational ensembles☆24Apr 28, 2026Updated 5 months ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆17Sep 25, 2026Updated last month
- Cookiecutter for setting up python projects with uv that just work☆29Oct 8, 2026Updated 2 weeks ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 6 years ago
- Cookiecutter for setting up python projects with pixi that just work☆36Oct 8, 2026Updated 2 weeks ago
- PROTAC-Splitter: a machine learning framework designed for automated annotation of PROTAC substructures.☆31Oct 14, 2026Updated last week
- Repository for Q and Q-FEP modules☆27Updated this week