kuelumbus / rdkit-pypi
βοΈ RDKit Python Wheels on PyPI. π» pip install rdkit
β127Updated 2 weeks ago
Related projects: β
- Molecule Validation and Standardizationβ153Updated 4 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netwβ¦β163Updated 2 years ago
- Simple package for fast molecular similarity searchesβ108Updated 2 weeks ago
- Scoring of shape and ESP similarity with RDKitβ205Updated last year
- ChEMBL database structure pipelinesβ186Updated 2 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDFβ146Updated last month
- Protein-Ligand Benchmark Dataset for Free Energy Calculationsβ144Updated last month
- Some useful RDKit functionsβ131Updated last month
- molfeat - the hub for all your molecular featurizersβ179Updated last week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpseβ173Updated last month
- add-on to plotly which show molecule images on mouseover!β237Updated 5 months ago
- Interactive molecule viewer for 2D structuresβ207Updated 8 months ago
- MoleculeKit: Your favorite molecule manipulation kitβ198Updated last week
- The MinHashed Atom Pair fingerprint of radius 2β105Updated last year
- Interaction Fingerprints for protein-ligand complexes and moreβ355Updated 3 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learningβ222Updated 4 months ago
- A python package for chemical space visualization.β109Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.β204Updated 4 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desigβ¦β137Updated 3 weeks ago
- β90Updated this week
- scikit-learn classes for molecular vectorization using RDKitβ102Updated 4 months ago
- A lightweight python-only library for reading and writing SMILES stringsβ144Updated this week
- Explainer for black box models that predict molecule propertiesβ281Updated 3 months ago
- Experiments with expanded ensembles to explore chemical spaceβ179Updated 9 months ago
- Python for chemoinformaticsβ106Updated 3 years ago
- Plausibility checks for generated molecule poses.β211Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, comβ¦β166Updated this week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space oβ¦β153Updated 3 years ago
- Ξ-QML for medicinal chemistryβ95Updated last year
- Molecular bloom filter toolβ112Updated 5 months ago