Alternatives and similar repositories for ord-schema

Users that are interested in ord-schema are comparing it to the libraries listed below

• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆106Updated 2 weeks ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆48Updated 2 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆78Updated 2 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆179Updated 2 weeks ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆70Updated 3 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆149Updated 9 months ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆23Updated 3 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 10 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated 3 weeks ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆83Updated last week
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆64Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• rinikerlab / lightweight-registration
  lwreg is a lightweight registration system for chemical registration and data storage.
  ☆76Updated 2 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 6 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 4 months ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆122Updated 2 years ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆147Updated 2 years ago
• connorcoley / scscore
  ☆106Updated 4 years ago
• EBjerrum / rdeditor
  Simple RDKit molecule editor GUI using PySide
  ☆161Updated 8 months ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆98Updated last week
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆46Updated 3 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆102Updated last week
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆85Updated last year
• chython / chython
  Library for processing molecules and reactions in python way
  ☆44Updated 2 weeks ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆37Updated 3 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆43Updated last month