☆30Mar 25, 2021Updated 4 years ago
Alternatives and similar repositories for MetaTrans
Users that are interested in MetaTrans are comparing it to the libraries listed below
Sorting:
- Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.☆16May 25, 2022Updated 3 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- [JCheminfo] Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment☆17Dec 26, 2024Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Datasets for Drug Discovery and Development☆10Aug 22, 2020Updated 5 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- A bioinformatic tool facilitating automated in-source fragmentation identification☆10Sep 6, 2022Updated 3 years ago
- ☆28Dec 13, 2023Updated 2 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 2026Updated last month
- ☆13Sep 8, 2021Updated 4 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Implementation of graph convolutional networks to predict chromatographic retention times.☆15Sep 7, 2021Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆40Jul 8, 2023Updated 2 years ago
- ☆413Apr 18, 2022Updated 3 years ago
- An efficient curriculum learning-based strategy for molecular graph learning☆17Sep 22, 2023Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- Kinase-focused fragment library☆67Jan 28, 2026Updated last month
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 2 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- Hierarchical Embedding for Drugs☆16Apr 18, 2024Updated last year
- ☆19Nov 6, 2023Updated 2 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 3 years ago
- Official repository for multitask deep learning models.☆19Dec 8, 2020Updated 5 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Mar 11, 2024Updated last year
- ☆17Feb 13, 2023Updated 3 years ago
- Toolkit for synthesis planning☆35Jan 23, 2026Updated last month
- Relaunch of the initial MetFrag project.☆19Feb 10, 2026Updated 2 weeks ago
- ☆22May 15, 2019Updated 6 years ago
- A multi-model framework for blood-brain barrier permeability discovery☆17Jun 6, 2022Updated 3 years ago
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆19Jan 24, 2024Updated 2 years ago
- ☆22Jan 5, 2025Updated last year
- ☆20May 25, 2020Updated 5 years ago
- ☆17May 14, 2022Updated 3 years ago
- Implementation of a deep learning model for peak detection in chromatograms.☆22Mar 22, 2022Updated 3 years ago
- ☆20Nov 12, 2024Updated last year
- ☆22Apr 7, 2023Updated 2 years ago
- ☆49Oct 8, 2020Updated 5 years ago