rdkit总结与实践
☆252Jul 12, 2020Updated 6 years ago
Alternatives and similar repositories for rdkit_summary
Users that are interested in rdkit_summary are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MGA☆44Jan 15, 2021Updated 5 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- ☆51Sep 28, 2023Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆212Feb 15, 2025Updated last year
- ☆19Sep 29, 2021Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Tutorials to learn how to work with the RDKit☆310Mar 19, 2023Updated 3 years ago
- ☆24Jul 5, 2023Updated 3 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 3 years ago
- ☆192Mar 21, 2023Updated 3 years ago
- An efficient curriculum learning-based strategy for molecular graph learning☆20Sep 22, 2023Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- GraphRXN☆32May 22, 2023Updated 3 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆541Jun 17, 2023Updated 3 years ago
- ☆15Dec 25, 2025Updated 6 months ago
- A python package for computer-aid drug design.☆43Nov 21, 2025Updated 8 months ago
- my own studied materials and scripts☆65Jan 20, 2026Updated 6 months ago
- The official sources for the RDKit library☆3,524Updated this week
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆359Dec 22, 2022Updated 3 years ago
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆15Jun 9, 2023Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 9 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆324Nov 4, 2023Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆380Feb 13, 2026Updated 5 months ago
- Molecular standardisation tool☆78Aug 23, 2020Updated 5 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 4 years ago
- Python package for graph neural networks in chemistry and biology☆807Nov 1, 2023Updated 2 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- ☆42Jun 3, 2025Updated last year
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆15Nov 27, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Code for Single-step Retrosynthesis model Retroprime☆41Apr 27, 2021Updated 5 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆983Jul 8, 2024Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆36May 23, 2024Updated 2 years ago
- ☆63Oct 25, 2022Updated 3 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Official Repository for the Uni-Mol Series Methods☆1,132May 29, 2025Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆78Nov 23, 2024Updated last year