rdkit总结与实践
☆247Jul 12, 2020Updated 5 years ago
Alternatives and similar repositories for rdkit_summary
Users that are interested in rdkit_summary are comparing it to the libraries listed below
Sorting:
- ☆17Nov 14, 2022Updated 3 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆18Sep 29, 2021Updated 4 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Feb 15, 2025Updated last year
- ☆24Jul 5, 2023Updated 2 years ago
- Tutorials to learn how to work with the RDKit☆306Mar 19, 2023Updated 2 years ago
- All the handy little scripts for cheminformatics related projects☆35Feb 10, 2023Updated 3 years ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- ☆50Sep 28, 2023Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆14Jun 9, 2023Updated 2 years ago
- A python package for computer-aid drug design.☆42Nov 21, 2025Updated 3 months ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- Molecular standardisation tool☆77Aug 23, 2020Updated 5 years ago
- An efficient curriculum learning-based strategy for molecular graph learning☆17Sep 22, 2023Updated 2 years ago
- ☆191Mar 21, 2023Updated 2 years ago
- my own studied materials and scripts☆60Jan 20, 2026Updated last month
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Jun 17, 2024Updated last year
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆315Nov 4, 2023Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 4 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- A Transformer Based VAE Architecture for De Novo Molecular Design☆104Feb 11, 2022Updated 4 years ago
- Alchemical mutation scoring map☆41Nov 21, 2025Updated 3 months ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆353Dec 22, 2022Updated 3 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 4 months ago
- ☆20Jan 31, 2021Updated 5 years ago
- ☆284Feb 11, 2026Updated 2 weeks ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆355Feb 13, 2026Updated 2 weeks ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 3 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 4 years ago
- Python package for graph neural networks in chemistry and biology☆793Nov 1, 2023Updated 2 years ago