Alternatives and similar repositories for pychemlp

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

• swansonk14 / chemprop-factor
  Matrix factorization and deep learning for molecular property prediction
  ☆13Updated 6 years ago
• samoturk / mol2vec_notebooks
  Mol2vec notebooks for use with Binder service
  ☆29Updated 7 years ago
• arhamshah / SolubilityPrediction
  A web based application predicts water solubility of any given chemical compound known or unknown
  ☆11Updated 4 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• PatWalters / interactive_plots
  Interactive plots with chemical structures
  ☆15Updated 5 years ago
• swansonk14 / chemprop-intro
  An introduction to machine learning for chemical property prediction
  ☆20Updated 6 years ago
• schrodinger / schrodingerdeepchem
  Deep-learning models for Drug Discovery and Quantum Chemistry
  ☆27Updated 7 years ago
• jaechanglim / CH485---Artificial-Intelligence-and-Chemistry
  CH485 - Artificial Intelligence and Chemistry
  ☆14Updated 5 years ago
• Gressling / examples
  Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020
  ☆16Updated 3 years ago
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• futianfan / CORE
  CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
  ☆17Updated last year
• Accio / AMIDD
  Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
  ☆32Updated 6 months ago
• cyclica / deriver
  ☆11Updated last year
• bayer-science-for-a-better-life / neuraldecipher
  Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…
  ☆26Updated 4 years ago
• ifyoungnet / ChemDes
  An integrated web-based platform for molecular descriptor and fingerprint computation
  ☆12Updated 8 years ago
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 4 years ago
• rdkit / CheTo
  CheTo - Chemical Topic Modeling
  ☆32Updated 4 years ago
• YunjaeChoi / vaemols
  Variational Autoencoder for Molecules
  ☆30Updated 6 years ago
• ur-whitelab / nmrgnn
  Graph neural network for predicting NMR chemical shifts
  ☆52Updated 3 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years 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 4 years ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• jyasonik / MoleculeMO
  Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting
  ☆18Updated 5 years ago
• rdkit / OCEAN
  OCEAN - Optimized Cross rEActivity estimatioN
  ☆11Updated 5 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆21Updated last year
• rdkit / UGM_2019
  ☆16Updated 5 years ago
• samuelmurail / gromacs_py
  Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…
  ☆46Updated 3 years ago
• slryou41 / reaction-gcnn
  Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
  ☆10Updated 4 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago