Alternatives and similar repositories for inverse-molecular-design

Users that are interested in inverse-molecular-design are comparing it to the libraries listed below

• stewu5 / HighTCond_Polymer_iqspr

  View on GitHub
  R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)
  ☆15Jan 22, 2019Updated 7 years ago
• LiQianxiao / CloudPoint-MachineLearning

  View on GitHub
  ☆14Mar 28, 2019Updated 6 years ago
• vogt-m / ccbmlib

  View on GitHub
  Modeling Tanimoto distributions for RDKit
  ☆18Feb 28, 2020Updated 5 years ago
• aspuru-guzik-group / gpHSP

  View on GitHub
  Code to build a probabilistic predictive model for HSP
  ☆37Mar 10, 2022Updated 3 years ago
• leonardopicchiami / molecular_synthesis_and_reconstruction

  View on GitHub
  Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction
  ☆13Aug 31, 2021Updated 4 years ago
• hutchisonlab / molecular-entropies

  View on GitHub
  Data and analysis scripts for understanding molecular entropies, including conformer flexibility
  ☆12Mar 29, 2021Updated 4 years ago
• USEPA / CompTox-ExpoCast-httk

  View on GitHub
  The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in v…
  ☆30Sep 15, 2025Updated 5 months ago
• wesleybeckner / salty

  View on GitHub
  An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)
  ☆11Mar 1, 2024Updated last year
• scidatasoft / matgen

  View on GitHub
  The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …
  ☆11Jul 15, 2020Updated 5 years ago
• StefanKohlbacher / QuantPharmacophore

  View on GitHub
  Code available for the quantitative pharmacophores
  ☆12Sep 7, 2022Updated 3 years ago
• gmarshall33 / Optical-Chemical-Structure-Recognition

  View on GitHub
  Input- hand-drawn image of molecule... Output- SMILES format molecule name
  ☆16Apr 23, 2019Updated 6 years ago
• arhamshah / SolubilityPrediction

  View on GitHub
  A web based application predicts water solubility of any given chemical compound known or unknown
  ☆14Jul 4, 2021Updated 4 years ago
• shaharharel / CDN_Molecule

  View on GitHub
  Automatic prototype based drug generation
  ☆13Feb 13, 2018Updated 8 years ago
• chennnnnyize-zz / Generative-Molecules

  View on GitHub
  ☆31Jun 29, 2018Updated 7 years ago
• bm2-lab / FL-QSAR

  View on GitHub
  ☆12Dec 10, 2020Updated 5 years ago
• henniggroup / symbolic-regression-utilities

  View on GitHub
  ☆11Mar 16, 2021Updated 4 years ago
• sb-ncbr / AtomicChargeCalculator

  View on GitHub
  Atomic Charge Calculator III (ACC III) is an application for fast calculation of partial atomic charges.
  ☆16Updated this week
• mhmodzoka / DT_inverse_design

  View on GitHub
  Predicting spectral emissivity of particles from a given material and geometry using decision trees and random forest.
  ☆10May 12, 2021Updated 4 years ago
• croningp / ChemputerConvergence

  View on GitHub
  Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine
  ☆12Feb 9, 2021Updated 5 years ago
• piyushtagade / SLAMDUNCS

  View on GitHub
  A deep learning Bayesian framework for attribute driven inverse materials design
  ☆15Mar 4, 2020Updated 5 years ago
• EddyRivasLab / R-scape

  View on GitHub
  RNA Structural Covariation Above Phylogenetic Expectation
  ☆18Dec 12, 2025Updated 2 months ago
• hkmztrk / SMILESVecProteinRepresentation

  View on GitHub
  Source code for "A novel methodology on distributed representations of proteins using their interacting ligands"
  ☆27Feb 23, 2020Updated 5 years ago
• maclandrol / smexplainer

  View on GitHub
  Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)
  ☆17Oct 4, 2021Updated 4 years ago
• zongnansu1982 / drug-target-prediction

  View on GitHub
  ☆14Sep 1, 2022Updated 3 years ago
• uibcdf / PyPharmer

  View on GitHub
  Python API for Pharmer
  ☆12Jun 14, 2019Updated 6 years ago
• LBLQMM / MACAW

  View on GitHub
  ☆14Jul 5, 2022Updated 3 years ago
• 3D-e-Chem / kripo

  View on GitHub
  Command line tool to generate Kripo fingerprints from Protein Data Bank files.
  ☆17Dec 26, 2022Updated 3 years ago
• zguo235 / bayesian_retro

  View on GitHub
  A bayesian retrosynthesis algorithm
  ☆14Dec 16, 2020Updated 5 years ago
• cambDI / camb

  View on GitHub
  ☆13Jul 11, 2017Updated 8 years ago
• pzc / herg_chembl_jcim

  View on GitHub
  RDKit code for the JCIM article
  ☆17Aug 17, 2013Updated 12 years ago
• Jonas-Verhellen / Argenomic

  View on GitHub
  Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.
  ☆17Apr 9, 2024Updated last year
• futianfan / CORE

  View on GitHub
  CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
  ☆17Jul 17, 2023Updated 2 years ago
• emmijokinen / mgpfusion

  View on GitHub
  mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…
  ☆15May 24, 2018Updated 7 years ago
• MolecularAI / Deep-Drug-Coder

  View on GitHub
  ☆17Mar 11, 2023Updated 2 years ago
• yoshida-lab / MTL_ChiParameter

  View on GitHub
  Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
  ☆17Mar 27, 2024Updated last year
• ncats / herg-ml

  View on GitHub
  ☆17Dec 21, 2022Updated 3 years ago
• yoshida-lab / XenonPy

  View on GitHub
  XenonPy is a Python Software for Materials Informatics
  ☆149Jul 15, 2024Updated last year
• hkmztrk / SMILESbasedSimilarityKernels

  View on GitHub
  ☆17Dec 12, 2017Updated 8 years ago
• jidushanbojue / YaSAScore

  View on GitHub
  Prediction of compound synthesis accessibility bashed on reaction knowledge graph
  ☆17May 24, 2022Updated 3 years ago