Alternatives and similar repositories for xyz2mol

Users that are interested in xyz2mol are comparing it to the libraries listed below

• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆252Updated 4 months ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆215Updated 8 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆181Updated 5 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆222Updated 3 weeks ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆225Updated last year
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆277Updated 3 weeks ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆185Updated 8 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆186Updated 3 weeks ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆166Updated 3 weeks ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆334Updated this week
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆251Updated last month
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆366Updated this week
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆326Updated 4 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆125Updated 3 years ago
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆159Updated 5 months ago
• hjkgrp / molSimplify
  molSimplify code
  ☆198Updated last week
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆67Updated 3 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆195Updated last year
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆132Updated 3 weeks ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆300Updated last month
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• duartegroup / autodE
  automated reaction profile generation
  ☆190Updated 2 weeks ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆152Updated 2 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆131Updated last year
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆206Updated last year
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆144Updated 2 years ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆189Updated 2 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆175Updated 5 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆103Updated 6 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆228Updated 2 months ago