Alternatives and similar repositories for nmrxiv:

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

• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• MDAnalysis / MDAnalysisData
  Access to data for workshops and extended tests of MDAnalysis.
  ☆16Updated 6 months ago
• 3dmol / jupyterlab_3Dmol
  JupyterLab extension for py3Dmol
  ☆20Updated 3 years ago
• msmbuilder / msmexplorer
  Data visualizations for biomolecular dynamics
  ☆18Updated 6 years ago
• alexamist / make_resp
  Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …
  ☆8Updated 6 years ago
• HITS-MBM / gromacs-fda
  Force Distribution Analysis (FDA) for GROMACS
  ☆32Updated 9 months ago
• ASKCOS / askcos-core
  Python package for the ASKCOS platform for prediction of chemical reactivity
  ☆17Updated 3 years ago
• aqlaboratory / QuickBind
  A Light-Weight And Interpretable Molecular Docking Model
  ☆20Updated 5 months ago
• Jonas-Verhellen / Bayesian-Illumination
  Bayesian Illumination is an accelerated generative model for optimization of small molecules.
  ☆16Updated 8 months ago
• kzfm / pygamess
  GAMESS wrapper for Python
  ☆44Updated last year
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆10Updated 8 years ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated last month
• bytedance / OpenMM-Python-Force
  Run OpenMM with forces provided by any Python program
  ☆32Updated 3 months ago
• jgreener64 / pdb-benchmarks
  Benchmarking common tasks on proteins in various languages and packages
  ☆41Updated 4 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆20Updated 2 weeks ago
• StructureGenerator / surge
  A Fast Chemical Graph Generator
  ☆80Updated 2 years ago
• Pranavkhade / PACKMAN
  PACKMAN: PACKing and Motion ANalysis
  ☆35Updated 9 months ago
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆22Updated last year
• AstraZeneca / hsqc_structure_elucidation
  Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …
  ☆15Updated last year
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆14Updated 4 months ago
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆34Updated last month
• csms-ethz / CombiFF
  CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
  ☆16Updated 2 years ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated 10 months ago
• emleddin / pdbxyz-xyzpdb
  Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
  ☆14Updated 3 years ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆37Updated 2 months ago
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆39Updated 3 weeks ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• MechWolf / MechWolf
  ⚙️🐺 Robotic chemistry made easy
  ☆31Updated 2 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆17Updated last week
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week