☆13Apr 11, 2019Updated 6 years ago
Alternatives and similar repositories for openmm-ani
Users that are interested in openmm-ani are comparing it to the libraries listed below
Sorting:
- OpenMM plugin to define forces with neural networks☆32Jan 9, 2020Updated 6 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Apr 11, 2022Updated 3 years ago
- ☆21Mar 14, 2023Updated 2 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- ☆25Oct 30, 2020Updated 5 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed b…☆10Nov 22, 2016Updated 9 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 2 years ago
- Accelerated sampling framework with autoencoder-based method☆23Sep 7, 2019Updated 6 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- ☆11Jan 23, 2019Updated 7 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Atoms In Molecules Neural Network Potential☆107Nov 21, 2019Updated 6 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Feb 16, 2026Updated 2 weeks ago
- SMARTS: 'regular expressions' for chemical structures☆21Jun 21, 2018Updated 7 years ago
- ☆17Jan 2, 2021Updated 5 years ago
- A third-party distribution of Multiwfn for gfortran, 100% free!☆19Jul 31, 2018Updated 7 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- AIMNet-NSE model☆47Dec 17, 2023Updated 2 years ago
- ☆21Jan 16, 2026Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆159Feb 7, 2026Updated 3 weeks ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Mar 29, 2022Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- faster docking☆21Apr 7, 2021Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated last week
- ☆31Jan 26, 2026Updated last month
- Python for chemoinformatics☆52Apr 21, 2019Updated 6 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Jun 2, 2025Updated 9 months ago