EBjerrum / rdeditorLinks
Simple RDKit molecule editor GUI using PySide
☆169Updated last year
Alternatives and similar repositories for rdeditor
Users that are interested in rdeditor are comparing it to the libraries listed below
Sorting:
- A python package for chemical space visualization.☆150Updated last year
- Scoring of shape and ESP similarity with RDKit☆232Updated 5 months ago
- Molecule Validation and Standardization☆180Updated 5 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆203Updated last year
- RDKit related blog posts, notebooks, and data.☆152Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆137Updated 2 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆167Updated last week
- A Python package for calculating molecular features☆216Updated 3 weeks ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆81Updated last week
- Some useful RDKit functions☆215Updated 3 weeks ago
- The Chemical Data Processing Toolkit☆112Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated 2 weeks ago
- Simple package for fast molecular similarity searches☆161Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆151Updated 2 weeks ago
- Describe and apply transformation on molecular structures and topologies☆135Updated 2 weeks ago
- A script to run structural alerts using the RDKit and ChEMBL☆155Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆202Updated 3 months ago
- Community-Maintained Version of mordred☆95Updated this week
- binding free energy estimator 2☆137Updated 2 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆84Updated 3 months ago
- add-on to plotly which show molecule images on mouseover!☆259Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆52Updated last month
- Force fields produced by the Open Force Field Initiative☆175Updated 3 weeks ago
- A Python package for processing molecules with RDKit in scikit-learn☆212Updated this week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆97Updated 2 years ago
- An interoperable Python framework for biomolecular simulation.☆145Updated this week
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆87Updated last month
- the simple alchemistry library☆232Updated 2 weeks ago
- LillyMol Public Code☆130Updated 5 months ago
- Interactive data analysis and visualisation with chemical intelligence☆148Updated last week