jensengroup / xyz2molLinks
Converts an xyz file to an RDKit mol object
β277Updated 8 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/2010.01196β246Updated 3 months ago
- OpenMM plugin to define forces with neural networksβ206Updated 7 months ago
- A collection of QM data for training potential functionsβ183Updated 7 months ago
- Auto3D generates low-energy conformers from SMILES/SDFβ180Updated 4 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)β270Updated last month
- Force fields produced by the Open Force Field Initiativeβ159Updated last week
- the simple alchemistry libraryβ220Updated last month
- Experimental and calculated small molecule hydration free energiesβ124Updated 2 years ago
- CReM: chemically reasonable mutations frameworkβ245Updated last month
- An object-aware diffusion model for generating chemical reactionsβ138Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.β187Updated 2 years ago
- High level API for using machine learning models in OpenMM simulationsβ126Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulationsβ123Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulationβ130Updated last week
- Atoms In Molecules Neural Network Potentialβ105Updated 5 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculationsβ198Updated last year
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning modelβ155Updated 3 months ago
- ANI-1 neural net potential with python interface (ASE)β224Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avaiβ¦β360Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)β322Updated 3 weeks ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.β294Updated last month
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.β66Updated 3 years ago
- active learning for accelerated high-throughput virtual screeningβ193Updated last year
- A Python package for calculating molecular featuresβ180Updated this week
- A script to run structural alerts using the RDKit and ChEMBLβ147Updated 2 years ago
- molSimplify codeβ195Updated last month
- β149Updated last year
- G-SchNet - a generative model for 3d molecular structuresβ143Updated 2 years ago
- Neural Network Force Field based on PyTorchβ281Updated last month
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovβ¦β129Updated last year