Alternatives and similar repositories for Molecular-Solubility-with-PyTorch-Geometric

Users that are interested in Molecular-Solubility-with-PyTorch-Geometric are comparing it to the libraries listed below

• isidroc / kekulescope
  Code for KekuleScope
  ☆11Updated 3 years ago
• MolecularAI / Deep-Drug-Coder
  ☆17Updated 2 years ago
• oddt / notebooks
  Open Drug Discovery Toolkit (ODDT) Notebooks 101
  ☆20Updated 7 years ago
• exalearn / covid-drug-design
  Code and analyses related to the ExaLearn drug design efforts
  ☆11Updated 5 years ago
• filipsPL / ABChemoinformatics
  ABC of chemoinformatics
  ☆20Updated 7 years ago
• marcossantanaioc / De_novo_design_SARSCOV2
  Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…
  ☆14Updated 3 years ago
• iwatobipen / vs_vina
  ☆13Updated 4 years ago
• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆28Updated 10 months ago
• AlzbetaTuerkova / Drug-Repurposing-in-KNIME
  An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data
  ☆15Updated 5 years ago
• PaccMann / paccmann_sarscov2
  Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe80…
  ☆19Updated 4 years ago
• FredrikSvenssonUK / tox21_conformal
  ☆12Updated 4 years ago
• n-yoshikawa / ob-fragment-generation
  ☆13Updated 6 years ago
• ahmetrifaioglu / DEEPScreen
  Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds
  ☆10Updated 5 years ago
• swansonk14 / chemprop-factor
  Matrix factorization and deep learning for molecular property prediction
  ☆13Updated 6 years ago
• jyasonik / MoleculeMO
  Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting
  ☆18Updated 6 years ago
• Svvord / visar
  ☆13Updated 6 years ago
• Guannan1900 / GraphDTI
  ☆13Updated 4 years ago
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 4 years ago
• CSBG-LSU / BionoiNet
  Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.
  ☆20Updated 4 years ago
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆12Updated 3 years ago
• batmanlab / drugEmbedding
  Hierarchical Embedding for Drugs
  ☆16Updated last year
• ShirleyWISiu / LigTMap
  LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.
  ☆16Updated 4 years ago
• seokhokang / graphvae_compress
  Compressed Graph Representation for Scalable Molecular Graph Generation
  ☆11Updated 5 years ago
• frequencykg / BBB_calculator
  Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…
  ☆14Updated 5 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆17Updated 3 years ago
• jrash / chemmodlab
  chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
  ☆17Updated 2 months ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆21Updated 5 years ago
• edbeard / pyosra
  Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver
  ☆10Updated 5 years ago
• reymond-group / PeptideDesignGA
  ☆17Updated 5 years ago
• phi-grib / flame
  Modeling framework for eTRANSAFE project
  ☆13Updated 6 months ago