Alternatives and similar repositories for make_resp

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

• wongzit / pyAroma
  An aromaticity analyzer.
  ☆11Updated 5 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• patonlab / BDE-db2
  GNN models and Datasets for Halogen BDEs
  ☆9Updated last year
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆26Updated 6 months ago
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆12Updated 5 months ago
• SoftServeInc / yield-paper
  ☆12Updated 2 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• MDAnalysis / MDAnalysisData
  Access to data for workshops and extended tests of MDAnalysis.
  ☆17Updated 8 months ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆15Updated 2 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
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last month
• Eigenstate / psfgen
  NAMD's psfgen + Python improvements
  ☆15Updated 9 months ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 9 months ago
• dkoes / MD2NMR
  NMR Chemical Shifts from Molecular Dynamics Simulation
  ☆13Updated 3 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• bussilab / MDRefine
  ☆16Updated 3 weeks ago
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆31Updated 2 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 6 months ago
• LucyJimenez / MDanalysis_Workshop
  Workshop - Analysis of Molecular Dynamics Simulation Using Python
  ☆17Updated 4 years ago
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆10Updated 8 years ago
• iribirii / smiles2svg
  ☆27Updated last year
• Becksteinlab / hop
  Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
  ☆14Updated 6 years ago
• aspuru-guzik-group / da_for_polymers
  Augmenting Polymer Datasets via Iterative Rearrangement
  ☆11Updated last year
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆19Updated 2 months ago
• westpa / westpa_tutorials
  Tutorials and additional documentation for the WESTPA suite
  ☆14Updated 10 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆43Updated last year