pckroon / pysmilesLinks
A lightweight python-only library for reading and writing SMILES strings
☆162Updated 4 months ago
Alternatives and similar repositories for pysmiles
Users that are interested in pysmiles are comparing it to the libraries listed below
Sorting:
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆189Updated 3 years ago
- ⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit☆136Updated last week
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆243Updated 2 years ago
- Molecule Validation and Standardization☆179Updated 5 years ago
- Simple package for fast molecular similarity searches☆160Updated 4 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆119Updated 2 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆231Updated last month
- Descriptor computation(chemistry) and (optional) storage for machine learning☆273Updated last year
- DeepSMILES - A variant of SMILES for use in machine-learning☆143Updated 4 years ago
- molfeat - the hub for all your molecular featurizers☆220Updated 7 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆197Updated 4 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆216Updated 2 years ago
- Interactive molecule viewer for 2D structures☆242Updated 2 weeks ago
- Python wrapper for the IBM RXN for Chemistry API☆233Updated last month
- ChEMBL database structure pipelines☆229Updated last month
- 3D molecular fingerprints☆140Updated 11 months ago
- Template-free prediction of organic reaction outcomes☆161Updated 6 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆267Updated 7 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆202Updated 11 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated last month
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆180Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆232Updated 4 months ago
- LillyMol Public Code☆129Updated 4 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆66Updated 6 years ago
- Explainer for black box models that predict molecule properties☆343Updated 8 months ago
- Some useful RDKit functions☆213Updated last month
- ☆124Updated 2 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆192Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆153Updated 2 years ago