zinph / ChemXLinks
Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures of target compound with those found in other synthetic molecules.
☆13Updated last year
Alternatives and similar repositories for ChemX
Users that are interested in ChemX are comparing it to the libraries listed below
Sorting:
- Hierarchical template correction for chemical reactions☆15Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 9 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- ☆37Updated 2 years ago
- ☆28Updated 2 years ago
- ☆21Updated 4 years ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated this week
- ☆27Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆28Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- ☆34Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 4 years ago
- ☆30Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- ☆26Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year