A tool for spatially-aware molecule design and optimisation via Equivariant Diffusion and GCN
☆58Jul 17, 2026Updated this week
Alternatives and similar repositories for ml_conformer_generator
Users that are interested in ml_conformer_generator are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆26May 25, 2026Updated last month
- The solution for modelling pervaporation membrane performance based on experimental data☆77Apr 16, 2026Updated 3 months ago
- Deep Learning for Molecular Property Prediction in the Foundation Model Era☆15May 6, 2026Updated 2 months ago
- Structural optimization of drug molecules by generative deep learning.☆16Apr 9, 2026Updated 3 months ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆20Apr 15, 2026Updated 3 months 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.
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated last year
- ☆31Sep 8, 2024Updated last year
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- ☆32Jan 16, 2020Updated 6 years ago
- ☆13Jul 11, 2026Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆34Jun 17, 2026Updated last month
- ☆19Nov 12, 2024Updated last year
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Quantori Python SDK for PerkinElmer Signals Notebook☆13Feb 23, 2023Updated 3 years ago
- Python package for InfoAlign☆13Oct 14, 2024Updated last year
- Cheminformatic extension for SQLAlchemy☆18May 30, 2026Updated last month
- gpu implementation mopac☆16Oct 11, 2025Updated 9 months ago
- A simple app to generate a predictive ML model from any ChEMBL target via UniprotID☆18Apr 24, 2026Updated 2 months ago
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 4 months ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Optimise PCR primer-set grouping for genetics research☆18Jun 3, 2026Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆59Dec 12, 2025Updated 7 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Compilation of chemoinformatics and machine learning techniques☆62Jul 20, 2025Updated last year
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆17Mar 18, 2026Updated 4 months ago
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆189Jan 14, 2026Updated 6 months ago
- ☆24Jun 30, 2026Updated 3 weeks ago
- MDANCE: Hyper-efficient tools to process molecular dynamics simulations.☆147Jul 7, 2026Updated 2 weeks ago
- A comprehensive tool that automates the extraction of global and local cDFT descriptors using Multiwfn.☆17Mar 24, 2026Updated 3 months ago
- A simple project showing how currency exchange could be done☆11Mar 15, 2023Updated 3 years ago
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆20Jun 19, 2025Updated last year
- ☆13Oct 6, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated 3 months ago
- Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules using Convolutional Neural Networks☆15Sep 2, 2024Updated last year
- ☆24May 8, 2026Updated 2 months ago
- ☆16Oct 27, 2024Updated last year
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 4 years ago
- ☆48Apr 24, 2026Updated 2 months ago
- RetroCast: A Unified Format for Multistep Retrosynthesis☆26Updated this week