Alternatives and similar repositories for molfunc

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

• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 4 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated 11 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last month
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 months ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆16Updated 2 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 4 months ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 10 months ago
• duartegroup / metallicious
  ☆17Updated last year
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• PodewitzLab / PyConSolv
  ☆25Updated 4 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆21Updated 2 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• SimonBoothroyd / plotmol
  Interactive plotting of data annotated with molecule structures.
  ☆12Updated last year
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆43Updated last month
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆23Updated 3 weeks ago
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆32Updated this week
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆45Updated last month
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated this week
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 4 months ago
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆17Updated 11 months ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆27Updated 5 years ago