Alternatives and similar repositories for mordred-web

Users that are interested in mordred-web are comparing it to the libraries listed below

• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆24Updated 5 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆46Updated last year
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated this week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• Isra3l / ligpargen
  ☆76Updated 11 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆30Updated 3 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆70Updated 5 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆57Updated last week
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆68Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆84Updated 7 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆83Updated last week
• isayevlab / LoQI
  LoQI: Low Energy QM Informed Conformer Generation
  ☆42Updated 2 weeks ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆131Updated last week
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆93Updated 2 weeks ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆50Updated 3 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆187Updated last week
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 5 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆76Updated 3 weeks ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago