ur-whitelab / MDCrow
Molecular dynamics simulations with an LLM agent
☆142Updated this week
Alternatives and similar repositories for MDCrow:
Users that are interested in MDCrow are comparing it to the libraries listed below
- OpenMM plugin to define forces with neural networks☆191Updated 3 months ago
- A single model for all your molecular design tasks☆102Updated 2 months ago
- Foster the development of impactful AI models in drug discovery.☆116Updated this week
- An interoperable Python framework for biomolecular simulation.☆100Updated this week
- Molecular bloom filter tool☆114Updated 10 months ago
- Generative modeling of molecular dynamics trajectories☆141Updated 3 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆76Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆89Updated 6 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆155Updated 6 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆163Updated 6 months ago
- active learning for accelerated high-throughput virtual screening☆172Updated 8 months ago
- A python package for chemical space visualization.☆136Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆183Updated 3 weeks ago
- Example implementations of common machine learning projects in chemistry.☆167Updated 5 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆108Updated 3 months ago
- molfeat - the hub for all your molecular featurizers☆198Updated 2 months ago
- Plausibility checks for generated molecule poses.☆253Updated 3 weeks ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆133Updated last week
- Scoring of shape and ESP similarity with RDKit☆209Updated last year
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆224Updated 3 months ago
- COATI: multi-modal contrastive pre-training for representing and traversing chemical space☆109Updated 10 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆164Updated last week
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆134Updated last week
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆141Updated 5 months ago
- Force fields produced by the Open Force Field Initiative☆145Updated last month
- CReM: chemically reasonable mutations framework☆216Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆185Updated 2 weeks ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆171Updated 3 years ago
- Package for Retrosynthetic Planning☆132Updated 2 months ago
- A collection of QM data for training potential functions☆162Updated 3 weeks ago