Generate Simple Pharmacophore Models with RDKit
☆52Sep 30, 2026Updated last month
Alternatives and similar repositories for pharmacophore-toolkit
Users that are interested in pharmacophore-toolkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 7 months ago
- 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
- ☆37Feb 20, 2026Updated 8 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Scripts for protonating proteins and ligands☆19Sep 21, 2026Updated last month
- 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.
- AI-powered MD trajectory analysis IDE with cpptraj, RAG, and 3D viewer☆13Mar 15, 2026Updated 7 months ago
- ☆20Feb 27, 2026Updated 8 months ago
- Official Code Repo for LinkLlama☆15Oct 12, 2026Updated 3 weeks ago
- Repository for the 2026 RDKit UGM☆26Sep 11, 2026Updated last month
- ☆18Jul 7, 2024Updated 2 years ago
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆31May 13, 2026Updated 5 months ago
- A package to prepare SMILES databases (Protonation, neutralization, tautomers,..)☆52Updated this week
- ☆32Oct 20, 2026Updated 2 weeks ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- A Multi-Task Generative model for Structure-Based Drug Design☆73Oct 12, 2026Updated 3 weeks ago
- ☆11Nov 26, 2025Updated 11 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 5 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated 2 years ago
- ☆12Apr 21, 2026Updated 6 months ago
- ☆100Aug 23, 2024Updated 2 years ago
- ☆168Sep 24, 2026Updated last month
- Updated version of Silicos-it's shape-based alignment tool☆49Sep 27, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated 2 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆133Updated this week
- A simple app to generate a predictive ML model from any ChEMBL target via UniprotID☆18Apr 24, 2026Updated 6 months ago
- ☆26Oct 24, 2026Updated 2 weeks 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
- The Chemical Data Processing Toolkit☆126Updated this week
- Open-source SBDD toolkit for standardized import of binding poses, restrained OpenMM minimization, pose QC, protein-ligand interaction an…☆22Sep 11, 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.
- Quantum-mechanical molecular representations☆32Oct 14, 2026Updated 3 weeks ago
- ☆10Dec 8, 2025Updated 11 months ago
- An open library to work with pharmacophores.☆53Jul 6, 2023Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Oct 23, 2026Updated 2 weeks 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
- converting 3d molecular representations to 2d☆14Sep 10, 2026Updated last month
- A graph-based workflow manager for computational chemistry pipelines☆88Feb 18, 2026Updated 8 months ago