sagawatatsuya / ReactionT5Links
☆13Updated 3 months ago
Alternatives and similar repositories for ReactionT5
Users that are interested in ReactionT5 are comparing it to the libraries listed below
Sorting:
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- ☆51Updated 3 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆47Updated last year
- This repository contains the code for https://decimer.ai☆45Updated last year
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆57Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆31Updated last week
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Thompson Sampling☆69Updated last month
- Precise reaction atom-to-atom mapping with LocalMapper☆37Updated 3 months ago
- ☆75Updated last year
- ☆26Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆27Updated last year
- Tools to train synthesis prediction models☆25Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆54Updated 3 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆72Updated last month
- ☆27Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- ☆56Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated 3 weeks ago
- ☆88Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- BitBIRCH clustering algorithm☆84Updated last month
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 4 months ago