☆30Mar 25, 2021Updated 5 years ago
Alternatives and similar repositories for MetaTrans
Users that are interested in MetaTrans are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.☆16May 25, 2022Updated 4 years ago
- A python library for prediction of drug metabolites☆23Mar 19, 2018Updated 8 years ago
- [JCheminfo] Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment☆19May 10, 2026Updated 3 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆28Dec 13, 2023Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- ☆17May 14, 2022Updated 4 years ago
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 2026Updated 7 months ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- A bioinformatic tool facilitating automated in-source fragmentation identification☆10Sep 6, 2022Updated 3 years ago
- Alchemical mutation scoring map☆11May 19, 2024Updated 2 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- ☆428Apr 18, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 4 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- ☆50Oct 8, 2020Updated 5 years ago
- Datasets for Drug Discovery and Development☆10Aug 22, 2020Updated 5 years ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated 2 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.☆11May 4, 2022Updated 4 years ago
- ☆43Jul 8, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Relaunch of the initial MetFrag project.☆19Mar 9, 2026Updated 5 months ago
- ☆77Aug 21, 2024Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- ☆10Dec 17, 2020Updated 5 years ago
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆34Jul 5, 2024Updated 2 years ago
- Implementation of a deep learning model for peak detection in chromatograms.☆23Mar 22, 2022Updated 4 years ago
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆20Jan 24, 2024Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Oct 11, 2021Updated 4 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A declarative API for writing XML documents for HUPO PSI-MS mzML and mzIdentML☆26Updated this week
- The graph-convolutional neural network for pka prediction☆101Jan 11, 2024Updated 2 years ago
- ☆17Feb 13, 2023Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- Code for Fold2Seq paper from ICML 2021☆50May 25, 2022Updated 4 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 4 years ago
- Code for ICML 2023 paper "Reprogramming Pretrained Language Models for Antibody Sequence Infilling"☆24Sep 18, 2025Updated 10 months ago