Alternatives and similar repositories for flowchem

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

• TheoChem-VU / PyFrag
  ☆20Updated last month
• EmilSkaaning / DeepStruc
  DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.
  ☆25Updated last year
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆31Updated last month
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆63Updated 2 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last week
• virtualzx-nad / pypackmol
  Python wrapper for packmol molecule packing program
  ☆12Updated 9 years ago
• NREL / m2p
  ☆31Updated 11 months ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 9 months ago
• openpathsampling / ops_tutorial
  Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
  ☆15Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆55Updated last week
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆42Updated 6 years ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆82Updated last week
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 3 years ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• selimsami / qforce
  ☆60Updated last week
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 2 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆40Updated 11 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆17Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated 11 months ago
• crcollins / molml
  A library to interface molecules and machine learning.
  ☆62Updated 5 years ago
• schwallergroup / chaos
  ☆18Updated 11 months ago
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last week
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆39Updated 2 months ago