EBjerrum / rdeditorLinks
Simple RDKit molecule editor GUI using PySide
☆154Updated 6 months ago
Alternatives and similar repositories for rdeditor
Users that are interested in rdeditor are comparing it to the libraries listed below
Sorting:
- Scoring of shape and ESP similarity with RDKit☆221Updated 3 months ago
- A python package for chemical space visualization.☆145Updated 6 months ago
- Some useful RDKit functions☆195Updated last week
- Molecule Validation and Standardization☆172Updated 5 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆189Updated 5 months ago
- QSARtuna: QSAR model building with the optuna framework☆130Updated 8 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆125Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆173Updated last month
- The Chemical Data Processing Toolkit☆96Updated this week
- lwreg is a lightweight registration system for chemical registration and data storage.☆76Updated last week
- Simple package for fast molecular similarity searches☆137Updated 2 months ago
- RDKit related blog posts, notebooks, and data.☆141Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated last year
- A Python package for calculating molecular features☆175Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆192Updated last month
- BitBIRCH clustering algorithm☆89Updated last month
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆33Updated last week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆135Updated 2 weeks ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆81Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- ☆81Updated 10 months ago
- Implementations of different GNNs from scratch for chemists☆138Updated last month
- A Python package for processing molecules with RDKit in scikit-learn☆198Updated last week
- LillyMol Public Code☆105Updated 11 months ago
- the simple alchemistry library☆217Updated this week
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 3 months ago
- Community-Maintained Version of mordred☆76Updated last week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆151Updated last week
- Schema for the Open Reaction Database☆103Updated last week
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆77Updated this week