Alternatives and similar repositories for QO2Mol:

Users that are interested in QO2Mol are comparing it to the libraries listed below

• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆21Updated 10 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆54Updated 3 weeks ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆31Updated 7 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated last year
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 3 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆36Updated 3 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆69Updated this week
• qcscine / chemoton
  ☆46Updated 8 months ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆34Updated last week
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• NREL / m2p
  ☆29Updated 8 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆21Updated 5 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆66Updated this week
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 10 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆49Updated 7 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆72Updated 2 years ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆20Updated 3 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆74Updated last year
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆19Updated last year
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆26Updated 2 weeks ago