☆51Sep 28, 2023Updated 2 years ago
Alternatives and similar repositories for chemoinformatics
Users that are interested in chemoinformatics are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 2 years ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated last year
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- ☆32Jun 8, 2022Updated 3 years ago
- rdkit总结与实践☆252Jul 12, 2020Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆14Jul 28, 2022Updated 3 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 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
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Sep 10, 2022Updated 3 years ago
- A Sequence Generation Model for Reaction Diagram Parsing☆111Sep 18, 2023Updated 2 years ago
- ☆10Jul 30, 2024Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- ☆18Apr 11, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Chemoinformatics toolkit with support for inorganic molecules☆45Oct 9, 2025Updated 7 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Alchemical mutation scoring map☆10May 19, 2024Updated last year
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 5 months ago
- ☆17Feb 5, 2024Updated 2 years ago
- 大模型入门☆20Mar 16, 2024Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- Graph-based generative model☆26Jan 6, 2026Updated 4 months ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 3 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- [ICCV 23] MolGrapher: Graph-based Visual Recognition of Chemical Structures☆16Oct 27, 2025Updated 6 months ago
- All the handy little scripts for cheminformatics related projects☆35Feb 10, 2023Updated 3 years ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- ☆40Feb 26, 2023Updated 3 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- ☆192Mar 21, 2023Updated 3 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.
- Python toolkit for resolving chemical schematic diagrams.☆44Apr 4, 2020Updated 6 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 years ago
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated 2 years ago
- ☆20Jun 21, 2022Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Machine learning notebooks and code used for demonstration purposes☆24Feb 17, 2021Updated 5 years ago
- Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules☆20Jun 9, 2024Updated last year