jensengroup / xyz2molLinks
Converts an xyz file to an RDKit mol object
β288Updated 10 months ago
Alternatives and similar repositories for xyz2mol
Users that are interested in xyz2mol are comparing it to the libraries listed below
Sorting:
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm πΉhttps://arxiv.org/abs/2010.01196β252Updated 5 months ago
- OpenMM plugin to define forces with neural networksβ216Updated 9 months ago
- Auto3D generates low-energy conformers from SMILES/SDFβ182Updated 6 months ago
- the simple alchemistry libraryβ224Updated last month
- A collection of QM data for training potential functionsβ186Updated 9 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)β283Updated last month
- molSimplify codeβ200Updated last month
- ANI-1 neural net potential with python interface (ASE)β225Updated last year
- Force fields produced by the Open Force Field Initiativeβ170Updated 2 weeks ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulationβ161Updated 2 weeks ago
- CReM: chemically reasonable mutations frameworkβ253Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avaiβ¦β371Updated this week
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning modelβ159Updated 5 months ago
- A Python package for calculating molecular featuresβ204Updated 2 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculationsβ209Updated last year
- automated reaction profile generationβ194Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)β335Updated 2 weeks ago
- Experimental and calculated small molecule hydration free energiesβ127Updated 3 years ago
- Atoms In Molecules Neural Network Potentialβ107Updated 6 years ago
- β153Updated last year
- High level API for using machine learning models in OpenMM simulationsβ132Updated 2 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.β191Updated 2 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.β67Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulationsβ127Updated this week
- A data set of 20 million calculated off-equilibrium conformations for organic moleculesβ99Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structuresβ144Updated 2 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.β325Updated 4 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.β304Updated 2 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovβ¦β131Updated last year
- Ξ-QML for medicinal chemistryβ104Updated 7 months ago