rdkit-chem

There are 0 repository under rdkit-chem topic.

• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks

  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics

  graph-neural-networkspytorchdeep-learningrdkit-chemdeepchemgcngnnsolubility-prediction
  Language:Jupyter Notebook 32

• suneelbvs / rdkit_tutorials

  rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)

  jupyter-notebookrdkitrdkit-chempythoncheminformaticsdrug-design
  Language:Jupyter Notebook 26

• gulabpatel / Graph_Neural_Network

  deepwalkgcngcnngraph-predictionlabel-predictionlink-predictionnode-classificationnode2vecnode2vec-embeddingsgcnconvgnn-xaimlp-gcnpygeometricrdkitrdkit-chemtransformer
  Language:Jupyter Notebook 8

• neudinger / pyDockRMSD

  Root-mean-square deviation of atomic positions

  cheminformaticscythondocking-programslinuxmacosprotein-binding-pocketprotein-ligand-dockingprotein-receptor-structurespython3rdkit-chem
  Language:C 6

• suneelbvs / Streamlit-app

  Streamlit multipage app on rdKit Cheatsheet

  cheatsheetscheminformaticsrdkitrdkit-chemmachinelearningstreamlit-webapprdkit-tutorials
  Language:Python 6

• iktos / rdkit-provider

  instantiate an RDKit web worker in a React context

  cheminformaticsrdkitrdkit-chemwebworkerwebworkersreacttypescript
  Language:TypeScript 5
• X-Mol

  Hrishikesh332 / X-Mol

  X-Mol aims to provide the platform to explore the world of chemistry 🌎. It helps to understand the chemical structure in a better manner by interacting with the 3D chemical structure and also the nomenclature from SMILES 😊. The application also focuses on teaching the rules, examples, resources, test and certification to make base more strong 🏆

  firebasepy3dmolrdkit-chemstreamlitstmol
  Language:Python 3
• ExPro-Explore-Protein-3D

  Hrishikesh332 / ExPro-Explore-Protein-3D

  ExPro aims to provide the platform were the student can learn, explore and test out by interacting related to bio informatics sequencing (Protein)🔬

  nomenclatureprotein-structurepythonrdkit-chemstreamlit
  Language:Python 2

• kcncell / Deepchem_toxicityPredictionModel

  This is an introductory deep learning model which uses the Deepchem package. Lots of credit has to be given to the authors(Ramsundar B., Eastman P., Walters P., Pande V.) of the book "Deep Learning for the Life Sciences". This book has been a gold mine in terms of my exploration and journey in DeepLearning in the field of biochemistry.

  deepchemrdkit-chemrdkitdeep-learningdeep-neural-networksneural-network
  Language:Jupyter Notebook 2

• 8bitshit / DrugSearchEngine

  This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"

  drug-discoverydrugspandasrdkit-chemsmiles-stringsstreamlitstreamlit-webapppython
  Language:Python 1

• nilot-pal / Membrane-permeability-using-ML

  Source code for "Prediction of Membrane Permeability of Molecules Using Machine Learning"

  cheminformaticsdata-preparationdeep-learninglatexmachine-learningmatplotlibnumpypythonrdkit-chemscikit-learnscipytensorflowvisualization
  Language:Python 1

• phatdatnguyen / JadeChem

  A Windows GUI software for performing machine learning (ML) tasks in chemistry.

  accord-netchemistryeducationaleducational-softwareguigui-applicationmachine-learningorganic-chemistrypytorchpytorch-implementationrdkitrdkit-chemtorchsharp
  Language:C# 1

• pmbadani / Batch-68

  data-sciencemachine-learningrdkit-chemvisulaization
  1

• CamAnNguyen / rdkit_chem

  Ruby GEM for RDKit (cheminformatics toolkits)

  rubygemcheminformaticsrdkitrdkit-chem
  Language:C++ 0

• dessygil / BioactivityPredictorPADI4

  This a web app built using StreamLit that uses machine learning to predict bioactivity of molecules entered in SMILES format

  pythonrandom-forestrdkit-chemsklearnsmiles
  Language:Jupyter Notebook 0

• kayneong / LogP-Prediction

  Prediction of LogP from SMILES datasets of chemical molecules

  chemistrydeep-learningmachine-learningrdkit-chemsmiles-stringsvisualisation
  Language:Jupyter Notebook 0

• santuchal / molecule_descriptors_and_fingerprint

  SMILE to Descriptors and Fingerprint Generators

  cheminfocheminformaticscheminformatics-and-compchemcli-appmolecular-descriptorsrdkitrdkit-chem
  Language:Python 0
• SECITEC2023

  Schimidt99 / SECITEC2023

  Modeling Organic Chemical Reactions through the use of Machine Learning

  chemaxonmachine-learningrdkit-chem
  Language:Jupyter Notebook 0

• shubhamkrpandey19 / molecular_similarity_check

  This repository will help you to screen large library of molecules at early stage. This repo comprises 3 notebooks that split large sdf files into smaller sets that are easy to handle, similarity_check_rdkit that uses tanimoto coefficeient to screen the libraries against your target structure.

  openbabelrdkit-chemsdf-2dtanimotosimilaritylarge-sdf-files
  Language:Jupyter Notebook