EBjerrum / rdeditor
Simple RDKit molecule editor GUI using PySide
☆134Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for rdeditor
- Some useful RDKit functions☆141Updated this week
- A python package for chemical space visualization.☆116Updated 4 months ago
- scikit-learn classes for molecular vectorization using RDKit☆120Updated last month
- Scoring of shape and ESP similarity with RDKit☆206Updated last year
- Molecule Validation and Standardization☆161Updated 4 years ago
- ☆64Updated 3 weeks ago
- QSARtuna: QSAR model building with the optuna framework☆101Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆181Updated last week
- Enable cheminformatics and quantum chemistry☆72Updated 10 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆74Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated this week
- ☆65Updated 2 months ago
- Python for chemoinformatics☆108Updated 3 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆120Updated 2 weeks ago
- The MinHashed Atom Pair fingerprint of radius 2☆107Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆137Updated 3 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆149Updated 3 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆149Updated 3 months ago
- A Python package for calculating molecular features☆165Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- Kinase-focused fragment library☆64Updated last week
- binding free energy estimator 2☆108Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆51Updated last month
- ☆89Updated 2 years ago
- RDKit Tools for the IPython Notebook☆45Updated 6 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆164Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆18Updated 8 months ago
- Force fields produced by the Open Force Field Initiative☆140Updated last week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆60Updated last year