Alternatives and similar repositories for mordred_descriptors

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

• coleygroup / QM-augmented_GNN
  ☆21Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆16Updated 2 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 4 months ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆16Updated 4 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 3 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated last week
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆47Updated last week
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆22Updated last month
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 5 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 5 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• duartegroup / metallicious
  ☆17Updated last year
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆27Updated 2 weeks ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆45Updated 2 weeks ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• 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
• licheng-xu-echo / SPMS
  A Molecular Stereostructure Descriptor based on Spherical Projection
  ☆13Updated 2 weeks ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 3 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 10 months ago
• Frank-LIU-520 / DeepMoleNet
  Deep learning for molecules quantum chemistry properties prediction
  ☆40Updated 4 years ago