Alternatives and similar repositories for maeparser:

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

• baoilleach / partialsmiles
  A validating SMILES parser, with support for incomplete SMILES
  ☆26Updated 3 months ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆24Updated 4 months ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆33Updated 3 weeks ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆52Updated 3 months ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆28Updated 6 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆71Updated 2 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆52Updated this week
• choderalab / openmoltools
  An open set of tools for automating tasks relating to small molecules
  ☆65Updated 3 years ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆39Updated last year
• 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 11 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆39Updated 3 weeks ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆32Updated 5 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last week
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• PatWalters / Free-Wilson
  An implementation of the Free-Wilson SAR analysis method using the RDKit
  ☆57Updated 2 years ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆44Updated 3 weeks ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆31Updated last year
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 3 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year