Alternatives and similar repositories for rid-kit

Users that are interested in rid-kit are comparing it to the libraries listed below

• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆79Updated this week
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• RowleyGroup / NNP-MM
  Scripts to interface TorchANI NNP with NAMD
  ☆32Updated 2 years ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆123Updated this week
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆89Updated 7 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆67Updated 6 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆46Updated 2 weeks ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆103Updated 4 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆21Updated last year
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• JingHuangLab / openmm_deepmd_plugin
  ☆22Updated 2 months ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆64Updated 3 weeks ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 3 years ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆60Updated last year
• bytedance / byteff
  byteff source code
  ☆74Updated 6 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆68Updated 5 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆58Updated 10 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆76Updated last year
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 5 years ago
• CCPBioSim / qmmm-workshop
  Workshop teaching QMMM using Amber
  ☆66Updated 3 weeks ago
• selimsami / qforce
  ☆60Updated last month
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated 2 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆75Updated this week