hesther / templatecorrLinks
Hierarchical template correction for chemical reactions
☆15Updated last year
Alternatives and similar repositories for templatecorr
Users that are interested in templatecorr are comparing it to the libraries listed below
Sorting:
- Chemical reaction data cleaning☆30Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- ☆28Updated last year
- ☆30Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- ☆15Updated 10 months ago
- ☆20Updated last year
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆13Updated last year
- ☆23Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆25Updated 2 years ago
- ☆28Updated 2 years ago
- ☆30Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- ☆37Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- GraphRXN☆29Updated 2 years ago
- Deep learning for compound price prediction☆19Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- ☆14Updated 3 years ago
- ☆21Updated 4 years ago
- Chemical representation learning paper in Digital Discovery☆61Updated last year