smiles724 / MROTView external linksLinks
☆12Jun 14, 2025Updated 8 months ago
Alternatives and similar repositories for MROT
Users that are interested in MROT are comparing it to the libraries listed below
Sorting:
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- ☆10Nov 17, 2020Updated 5 years ago
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 6 months ago
- ☆13Oct 23, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 10 months ago
- ☆28Mar 16, 2023Updated 2 years ago
- PoseX: A Molecular Docking Benchmark☆66Jul 8, 2025Updated 7 months ago
- ☆10Jun 14, 2025Updated 8 months ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆29Sep 30, 2025Updated 4 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- ☆11Jul 30, 2025Updated 6 months ago
- ☆13Oct 6, 2024Updated last year
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆13May 16, 2025Updated 8 months ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.☆61Feb 25, 2025Updated 11 months ago
- Chemist AI Agent for Rational Inverse Design of Materials☆42Mar 10, 2025Updated 11 months ago
- ☆19Sep 4, 2025Updated 5 months ago
- ☆10Apr 20, 2022Updated 3 years ago
- ☆17Feb 2, 2026Updated last week
- ☆15Apr 14, 2023Updated 2 years ago
- Computer-aided synthesis planning☆46Updated this week
- ☆23Jan 17, 2026Updated 3 weeks ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆21Apr 21, 2024Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- ☆17Jun 14, 2025Updated 8 months ago
- ☆21Jul 25, 2024Updated last year
- Official Implementation of CompassDock☆21Oct 8, 2024Updated last year
- Library for processing molecules and reactions in python way☆48Jan 15, 2026Updated 3 weeks ago
- ☆21Mar 25, 2025Updated 10 months ago
- A multi-model framework for blood-brain barrier permeability discovery☆17Jun 6, 2022Updated 3 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆24Nov 7, 2025Updated 3 months ago
- A quantitative benchmark and analysis of molecular large language models.☆17Jun 3, 2025Updated 8 months ago
- ☆55Apr 7, 2024Updated last year
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆18May 3, 2021Updated 4 years ago