Alternatives and similar repositories for compchem

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

• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 6 months ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated 2 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 4 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 10 months ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 3 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
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 2 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆24Updated 3 weeks ago
• PodewitzLab / PyConSolv
  ☆24Updated 8 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• cernaklab / jchemed-chemoinformatics
  ☆11Updated last year
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated 3 weeks ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆25Updated last year
• czodrowskilab / 5minfame
  ☆37Updated last year
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆38Updated last month
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• lukasturcani / atomlite
  Store your chemical data in a single file!
  ☆12Updated last month
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆18Updated 2 years ago