jensengroup / xyz2molLinks
Converts an xyz file to an RDKit mol object
β271Updated 4 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/2010.01196β239Updated 2 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDFβ171Updated last week
- the simple alchemistry libraryβ215Updated 2 weeks ago
- Force fields produced by the Open Force Field Initiativeβ149Updated last month
- OpenMM plugin to define forces with neural networksβ198Updated 3 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avaiβ¦β340Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)β298Updated last month
- CReM: chemically reasonable mutations frameworkβ234Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)β255Updated 2 months ago
- Some useful RDKit functionsβ183Updated 3 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.β185Updated last year
- A Python package for calculating molecular featuresβ172Updated 3 weeks ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovβ¦β127Updated 9 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space oβ¦β177Updated 3 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.β276Updated last week
- ANI-1 neural net potential with python interface (ASE)β222Updated last year
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning modelβ148Updated last year
- Python wrapper for the IBM RXN for Chemistry APIβ199Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netwβ¦β181Updated 3 years ago
- Neural Network Force Field based on PyTorchβ271Updated 3 weeks ago
- A collection of QM data for training potential functionsβ172Updated 3 months ago
- Atoms In Molecules Neural Network Potentialβ105Updated 5 years ago
- An object-aware diffusion model for generating chemical reactionsβ125Updated last year
- MoleculeKit: Your favorite molecule manipulation kitβ220Updated 3 weeks ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.β63Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulationsβ109Updated last week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation β¦β261Updated 6 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculationsβ179Updated 10 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemβ¦β309Updated 2 months ago
- G-SchNet - a generative model for 3d molecular structuresβ135Updated 2 years ago