Molecular conformer generation using enhanced sampling methods
☆20Jul 28, 2025Updated 7 months ago
Alternatives and similar repositories for moltiverse
Users that are interested in moltiverse are comparing it to the libraries listed below
Sorting:
- ☆63Jan 23, 2026Updated last month
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated last year
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆11Dec 1, 2025Updated 3 months ago
- ☆13Jun 7, 2024Updated last year
- Multi-Task Topological Laplacian deep learning model that predicts binding free energy changes upon mutation☆13Dec 13, 2024Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Official implementation of CP-Composer. It is the released code of 《Zero-Shot Cyclic Peptide Design via Composable Geometric Constraints》…☆23Aug 6, 2025Updated 7 months ago
- Protein function prediction using protein structures and deep graph neural networks.☆20Jan 24, 2025Updated last year
- MOPAC wrapper providing the PM6-ML correction☆21Jul 4, 2025Updated 8 months ago
- Tutorials and additional documentation for the WESTPA suite☆16Oct 20, 2025Updated 4 months ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Nov 25, 2025Updated 3 months ago
- ☆31Jan 12, 2026Updated last month
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆29Nov 11, 2025Updated 3 months ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 4 years ago
- ☆15Jun 21, 2022Updated 3 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆49Nov 27, 2025Updated 3 months ago
- Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs☆32Feb 9, 2026Updated last month
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆21Jan 4, 2025Updated last year
- ☆52Jun 25, 2025Updated 8 months ago
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 3 years ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated 9 months ago
- ☆21Mar 14, 2023Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆203Feb 16, 2026Updated 3 weeks ago
- Library for dealing with computational chemistry files☆25Updated this week
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- ☆27Feb 27, 2026Updated last week
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- ☆44Jan 15, 2026Updated last month
- ☆25Jan 30, 2025Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆42Feb 24, 2026Updated last week
- List of papers about Peptide research using Deep Learning☆37Feb 27, 2026Updated last week
- Free Parametrization for Small Molecules☆50Feb 18, 2026Updated 2 weeks ago
- ☆28Oct 15, 2024Updated last year
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆26May 5, 2025Updated 10 months ago
- ☆35Jan 26, 2026Updated last month
- ☆65Oct 11, 2022Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago