Alternatives and similar repositories for mol-ellipsize

Users that are interested in mol-ellipsize are comparing it to the libraries listed below

• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆71Updated 7 months ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆118Updated 2 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 4 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆32Updated 3 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated this week
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆215Updated last week
• Isra3l / ligpargen
  ☆78Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 weeks ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆24Updated 7 months ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated last year
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 5 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• faccts / opi
  ORCA Python Interface
  ☆108Updated last week
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆47Updated last year
• marcinmiklitz / pywindow
  pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆25Updated 3 months ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆46Updated last year
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆15Updated last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆52Updated last month
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated last month
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆65Updated last month
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆36Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆63Updated 10 months ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆86Updated this week
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 2 months ago