sagawatatsuya / ReactionT5
☆13Updated last month
Alternatives and similar repositories for ReactionT5
Users that are interested in ReactionT5 are comparing it to the libraries listed below
Sorting:
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- This repository contains the code for https://decimer.ai☆43Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- ☆56Updated 2 years ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated last year
- Thompson Sampling☆66Updated last week
- ☆47Updated 2 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated 2 months ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- ☆73Updated last year
- ☆89Updated 2 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆44Updated last week
- ☆22Updated 9 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆23Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last month
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆26Updated 10 months ago
- ☆22Updated 9 months ago
- A convolutional neural network predicts the toxicity of a drug based on its molecular structure.☆14Updated 6 years ago
- ☆16Updated 2 years ago
- ☆26Updated 2 years ago
- Smash molecule and obtain significant fragments☆18Updated 3 years ago
- ☆9Updated 7 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆21Updated last week
- ☆58Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 4 months ago
- The graph-convolutional neural network for pka prediction☆78Updated last year