Alternatives and similar repositories for crest

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

• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 10 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• PodewitzLab / PyConSolv
  ☆24Updated 2 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last month
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆50Updated 4 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆64Updated last year
• isayevlab / aimnetcentral
  ☆38Updated last month
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated 2 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated 2 weeks ago
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆14Updated 7 years ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆23Updated 10 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last week
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• duartegroup / metallicious
  ☆17Updated 10 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last month
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆29Updated 2 years ago
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆46Updated 3 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆53Updated last week
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆40Updated last year
• RagnarB83 / chemshell-QMMM-protein-setup
  MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…
  ☆23Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆23Updated last month
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated last week
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 9 months ago