Global-Chem / global-chem
A Knowledge Graph of Common Chemical Names to their Molecular Definition
☆162Updated 3 months ago
Alternatives and similar repositories for global-chem:
Users that are interested in global-chem are comparing it to the libraries listed below
- A Python package for calculating molecular features☆172Updated this week
- Molecule Validation and Standardization☆171Updated 5 years ago
- Schema for the Open Reaction Database☆101Updated this week
- QSARtuna: QSAR model building with the optuna framework☆122Updated 6 months ago
- Interactive molecule viewer for 2D structures☆219Updated last year
- A python package for chemical space visualization.☆141Updated 4 months ago
- RDKit related blog posts, notebooks, and data.☆136Updated last week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆176Updated 3 years ago
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆125Updated last year
- Interactive data analysis and visualisation with chemical intelligence☆110Updated 2 weeks ago
- Force fields produced by the Open Force Field Initiative☆149Updated 2 weeks ago
- An interactive structure/property explorer for materials and molecules☆144Updated last week
- Scoring of shape and ESP similarity with RDKit☆215Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆108Updated last week
- A Fast Chemical Graph Generator☆80Updated 2 years ago
- Python wrapper for the IBM RXN for Chemistry API☆195Updated 11 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆119Updated 2 years ago
- CReM: chemically reasonable mutations framework☆231Updated last month
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆180Updated 3 years ago
- A Python library for structural cheminformatics☆99Updated last week
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆307Updated last month
- The Chemical Data Processing Toolkit☆87Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆168Updated last month
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆61Updated 5 years ago
- An interoperable Python framework for biomolecular simulation.☆109Updated last month
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆95Updated 6 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated last month
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 4 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆262Updated 5 months ago