kuelumbus / rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
☆131Updated last week
Related projects ⓘ
Alternatives and complementary repositories for rdkit-pypi
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- Simple package for fast molecular similarity searches☆113Updated 2 weeks ago
- scikit-learn classes for molecular vectorization using RDKit☆120Updated this week
- Molecule Validation and Standardization☆162Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆181Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆149Updated 3 months ago
- Scoring of shape and ESP similarity with RDKit☆206Updated last year
- Some useful RDKit functions☆141Updated this week
- molfeat - the hub for all your molecular featurizers☆188Updated 2 months ago
- Explainer for black box models that predict molecule properties☆288Updated this week
- A python package for chemical space visualization.☆116Updated 4 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆167Updated 2 years ago
- ☆64Updated 3 weeks ago
- add-on to plotly which show molecule images on mouseover!☆243Updated 7 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆205Updated 3 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆233Updated 3 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆373Updated 3 weeks ago
- Interactive molecule viewer for 2D structures☆215Updated 11 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆150Updated this week
- ChEMBL database structure pipelines☆194Updated 2 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆150Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆214Updated last week
- The MinHashed Atom Pair fingerprint of radius 2☆107Updated last year
- Community-Maintained Version of mordred☆49Updated last week
- Python for chemoinformatics☆108Updated 3 years ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆159Updated 2 weeks ago
- CReM: chemically reasonable mutations framework☆209Updated this week
- RDKit related blog posts, notebooks, and data.☆121Updated 3 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆151Updated last week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆159Updated 3 years ago